8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane

C121H202O20 — CID 167622664

IUPAC8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane
SMILESC.C.C.C.C.CC(C)(CCCCCCc1ccccc1CCCCCC(C)(C)C(=O)O)C(=O)O.CC(C)(CCCCCCc1ccccc1CCCCCCC(C)(C)C(=O)O)C(=O)O.CC(C)(CCCCCc1ccccc1CCCCC(C)(C)C(=O)O)C(=O)O.CC(C)(CCCCc1ccccc1CCCCC(C)(C)C(=O)O)C(=O)O.CC(C)(CCCc1ccccc1CCCC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C26H42O4.C25H40O4.C23H36O4.C22H34O4.C20H30O4.5CH4/c1-25(2,23(27)28)19-13-7-5-9-15-21-17-11-12-18-22(21)16-10-6-8-14-20-26(3,4)24(29)30;1-24(2,22(26)27)18-12-6-5-8-14-20-16-10-11-17-21(20)15-9-7-13-19-25(3,4)23(28)29;1-22(2,20(24)25)16-10-5-6-12-18-13-7-8-14-19(18)15-9-11-17-23(3,4)21(26)27;1-21(2,19(23)24)15-9-7-13-17-11-5-6-12-18(17)14-8-10-16-22(3,4)20(25)26;1-19(2,17(21)22)13-7-11-15-9-5-6-10-16(15)12-8-14-20(3,4)18(23)24;;;;;/h11-12,17-18H,5-10,13-16,19-20H2,1-4H3,(H,27,28)(H,29,30);10-11,16-17H,5-9,12-15,18-19H2,1-4H3,(H,26,27)(H,28,29);7-8,13-14H,5-6,9-12,15-17H2,1-4H3,(H,24,25)(H,26,27);5-6,11-12H,7-10,13-16H2,1-4H3,(H,23,24)(H,25,26);5-6,9-10H,7-8,11-14H2,1-4H3,(H,21,22)(H,23,24);5*1H4
InChIKeyMQVIYXPSDKKJIM-UHFFFAOYSA-N
MW1976.93 g/mol
LogP32.19
Rot. Bonds66

About 8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane

8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane (PubChem CID 167622664) has the molecular formula C121H202O20 and a molecular weight of 1976.93 g/mol. Its IUPAC name is 8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane.

Molecular Properties

Compound Name8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane
PubChem CID167622664
Molecular FormulaC121H202O20
Molecular Weight1976.93 g/mol
Exact Mass1975.48
IUPAC Name8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane
SMILESC.C.C.C.C.CC(C)(CCCCCCc1ccccc1CCCCCC(C)(C)C(=O)O)C(=O)O.CC(C)(CCCCCCc1ccccc1CCCCCCC(C)(C)C(=O)O)C(=O)O.CC(C)(CCCCCc1ccccc1CCCCC(C)(C)C(=O)O)C(=O)O.CC(C)(CCCCc1ccccc1CCCCC(C)(C)C(=O)O)C(=O)O.CC(C)(CCCc1ccccc1CCCC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C26H42O4.C25H40O4.C23H36O4.C22H34O4.C20H30O4.5CH4/c1-25(2,23(27)28)19-13-7-5-9-15-21-17-11-12-18-22(21)16-10-6-8-14-20-26(3,4)24(29)30;1-24(2,22(26)27)18-12-6-5-8-14-20-16-10-11-17-21(20)15-9-7-13-19-25(3,4)23(28)29;1-22(2,20(24)25)16-10-5-6-12-18-13-7-8-14-19(18)15-9-11-17-23(3,4)21(26)27;1-21(2,19(23)24)15-9-7-13-17-11-5-6-12-18(17)14-8-10-16-22(3,4)20(25)26;1-19(2,17(21)22)13-7-11-15-9-5-6-10-16(15)12-8-14-20(3,4)18(23)24;;;;;/h11-12,17-18H,5-10,13-16,19-20H2,1-4H3,(H,27,28)(H,29,30);10-11,16-17H,5-9,12-15,18-19H2,1-4H3,(H,26,27)(H,28,29);7-8,13-14H,5-6,9-12,15-17H2,1-4H3,(H,24,25)(H,26,27);5-6,11-12H,7-10,13-16H2,1-4H3,(H,23,24)(H,25,26);5-6,9-10H,7-8,11-14H2,1-4H3,(H,21,22)(H,23,24);5*1H4
InChIKeyMQVIYXPSDKKJIM-UHFFFAOYSA-N
XLogP32.19
TPSA373.00 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds66
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001976.93
LogP ≤ 532.19
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane with MolForge

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Related Compounds

8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid
CID 164594987
5-[2-(4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanoic acid
CID 157308896
6-[2-(5-cyclopropylpentyl)phenyl]-2,2-dimethylhexanoic acid
CID 166652827
5-[2-(4-cyclopropylbutyl)phenyl]-2,2-dimethylpentanoic acid
CID 175871242
8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid
CID 155596473
1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid
CID 157481665
8-[2-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155771079
6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid
CID 155596302
7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid
CID 155770738
5-[5-(4-carboxy-4-methylpentyl)-2,4-dimethylphenyl]-2,2-dimethylpentanoic acid
CID 155596494
8-[3-(7-carboxy-7-methyloctyl)-2,4-dimethylphenyl]-2,2-dimethyloctanoic acid
CID 155596441
7-[3-(6-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770864

Frequently Asked Questions

What is the IUPAC name of 8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane?
The IUPAC name of 8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane (CID 167622664) is 8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane.
What is the SMILES notation for 8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane?
The canonical SMILES for 8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane is C.C.C.C.C.CC(C)(CCCCCCc1ccccc1CCCCCC(C)(C)C(=O)O)C(=O)O.CC(C)(CCCCCCc1ccccc1CCCCCCC(C)(C)C(=O)O)C(=O)O.CC(C)(CCCCCc1ccccc1CCCCC(C)(C)C(=O)O)C(=O)O.CC(C)(CCCCc1ccccc1CCCCC(C)(C)C(=O)O)C(=O)O.CC(C)(CCCc1ccccc1CCCC(C)(C)C(=O)O)C(=O)O.
What is the InChIKey of 8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane?
The InChIKey is MQVIYXPSDKKJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4.C25H40O4.C23H36O4.C22H34O4.C20H30O4.5CH4/c1-25(2,23(27)28)19-13-7-5-9-15-21-17-11-12-18-22(21)16-10-6-8-14-20-26(3,4)24(29)30;1-24(2,22(26)27)18-12-6-5-8-14-20-16-10-11-17-21(20)15-9-7-13-19-25(3,4)23(28)29;1-22(2,20(24)25)16-10-5-6-12-18-13-7-8-14-19(18)15-9-11-17-23(3,4)21(26)27;1-21(2,19(23)24)15-9-7-13-17-11-5-6-12-18(17)14-8-10-16-22(3,4)20(25)26;1-19(2,17(21)22)13-7-11-15-9-5-6-10-16(15)12-8-14-20(3,4)18(23)24;;;;;/h11-12,17-18H,5-10,13-16,19-20H2,1-4H3,(H,27,28)(H,29,30);10-11,16-17H,5-9,12-15,18-19H2,1-4H3,(H,26,27)(H,28,29);7-8,13-14H,5-6,9-12,15-17H2,1-4H3,(H,24,25)(H,26,27);5-6,11-12H,7-10,13-16H2,1-4H3,(H,23,24)(H,25,26);5-6,9-10H,7-8,11-14H2,1-4H3,(H,21,22)(H,23,24);5*1H4.
What are the key properties of 8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane?
8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane has a molecular weight of 1976.93 g/mol, XLogP of 32.19, 66 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane is sourced from PubChem (CID 167622664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).