4-methylcyclohex-4-ene-1,2-dicarboxylic acid;4-methyl-1,2-dioctylcyclohex-4-ene-1,2-dicarboxylic acid

C34H56O8 — CID 161253424

IUPAC4-methylcyclohex-4-ene-1,2-dicarboxylic acid;4-methyl-1,2-dioctylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCC1=CCC(C(=O)O)C(C(=O)O)C1.CCCCCCCCC1(C(=O)O)CC=C(C)CC1(CCCCCCCC)C(=O)O
InChIInChI=1S/C25H44O4.C9H12O4/c1-4-6-8-10-12-14-17-24(22(26)27)19-16-21(3)20-25(24,23(28)29)18-15-13-11-9-7-5-2;1-5-2-3-6(8(10)11)7(4-5)9(12)13/h16H,4-15,17-20H2,1-3H3,(H,26,27)(H,28,29);2,6-7H,3-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyVBOQASOUKODOQF-UHFFFAOYSA-N
MW592.81 g/mol
LogP8.50
Rot. Bonds18

About 4-methylcyclohex-4-ene-1,2-dicarboxylic acid;4-methyl-1,2-dioctylcyclohex-4-ene-1,2-dicarboxylic acid

4-methylcyclohex-4-ene-1,2-dicarboxylic acid;4-methyl-1,2-dioctylcyclohex-4-ene-1,2-dicarboxylic acid (PubChem CID 161253424) has the molecular formula C34H56O8 and a molecular weight of 592.81 g/mol. Its IUPAC name is 4-methylcyclohex-4-ene-1,2-dicarboxylic acid;4-methyl-1,2-dioctylcyclohex-4-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-methylcyclohex-4-ene-1,2-dicarboxylic acid;4-methyl-1,2-dioctylcyclohex-4-ene-1,2-dicarboxylic acid
PubChem CID161253424
Molecular FormulaC34H56O8
Molecular Weight592.81 g/mol
Exact Mass592.40
IUPAC Name4-methylcyclohex-4-ene-1,2-dicarboxylic acid;4-methyl-1,2-dioctylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCC1=CCC(C(=O)O)C(C(=O)O)C1.CCCCCCCCC1(C(=O)O)CC=C(C)CC1(CCCCCCCC)C(=O)O
InChIInChI=1S/C25H44O4.C9H12O4/c1-4-6-8-10-12-14-17-24(22(26)27)19-16-21(3)20-25(24,23(28)29)18-15-13-11-9-7-5-2;1-5-2-3-6(8(10)11)7(4-5)9(12)13/h16H,4-15,17-20H2,1-3H3,(H,26,27)(H,28,29);2,6-7H,3-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyVBOQASOUKODOQF-UHFFFAOYSA-N
XLogP8.50
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.81
LogP ≤ 58.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 66938185
ditetradecan-2-yl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 139821214
3-methyl-1-pentylcyclopent-3-en-1-ol
CID 139771614
1-heptyl-2-methylcyclopropane-1-carboxylic acid
CID 70266688
bis(2-methylhexyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 139780196
(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40579321
(1S,6R)-3,4-dimethyl-6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 7001791
diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 22215188
(1R,6R)-3-methyl-6-trimethylsilylcyclohex-3-ene-1-carboxylic acid
CID 134980436
diethyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 564350
6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
(1S,2S)-1,2-dipropylcyclohex-4-ene-1,2-dicarboxylic acid
CID 146562587

Frequently Asked Questions

What is the IUPAC name of 4-methylcyclohex-4-ene-1,2-dicarboxylic acid;4-methyl-1,2-dioctylcyclohex-4-ene-1,2-dicarboxylic acid?
The IUPAC name of 4-methylcyclohex-4-ene-1,2-dicarboxylic acid;4-methyl-1,2-dioctylcyclohex-4-ene-1,2-dicarboxylic acid (CID 161253424) is 4-methylcyclohex-4-ene-1,2-dicarboxylic acid;4-methyl-1,2-dioctylcyclohex-4-ene-1,2-dicarboxylic acid.
What is the SMILES notation for 4-methylcyclohex-4-ene-1,2-dicarboxylic acid;4-methyl-1,2-dioctylcyclohex-4-ene-1,2-dicarboxylic acid?
The canonical SMILES for 4-methylcyclohex-4-ene-1,2-dicarboxylic acid;4-methyl-1,2-dioctylcyclohex-4-ene-1,2-dicarboxylic acid is CC1=CCC(C(=O)O)C(C(=O)O)C1.CCCCCCCCC1(C(=O)O)CC=C(C)CC1(CCCCCCCC)C(=O)O.
What is the InChIKey of 4-methylcyclohex-4-ene-1,2-dicarboxylic acid;4-methyl-1,2-dioctylcyclohex-4-ene-1,2-dicarboxylic acid?
The InChIKey is VBOQASOUKODOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O4.C9H12O4/c1-4-6-8-10-12-14-17-24(22(26)27)19-16-21(3)20-25(24,23(28)29)18-15-13-11-9-7-5-2;1-5-2-3-6(8(10)11)7(4-5)9(12)13/h16H,4-15,17-20H2,1-3H3,(H,26,27)(H,28,29);2,6-7H,3-4H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-methylcyclohex-4-ene-1,2-dicarboxylic acid;4-methyl-1,2-dioctylcyclohex-4-ene-1,2-dicarboxylic acid?
4-methylcyclohex-4-ene-1,2-dicarboxylic acid;4-methyl-1,2-dioctylcyclohex-4-ene-1,2-dicarboxylic acid has a molecular weight of 592.81 g/mol, XLogP of 8.50, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylcyclohex-4-ene-1,2-dicarboxylic acid;4-methyl-1,2-dioctylcyclohex-4-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 161253424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).