2-(5,5-dimethylhexyl)-2-(6-methylheptyl)tetradecanoic acid

C30H60O2 — CID 91372377

IUPAC2-(5,5-dimethylhexyl)-2-(6-methylheptyl)tetradecanoic acid
SMILESCCCCCCCCCCCCC(CCCCCC(C)C)(CCCCC(C)(C)C)C(=O)O
InChIInChI=1S/C30H60O2/c1-7-8-9-10-11-12-13-14-15-18-24-30(28(31)32,25-19-16-17-22-27(2)3)26-21-20-23-29(4,5)6/h27H,7-26H2,1-6H3,(H,31,32)
InChIKeyZIJOAMOOSXGGSQ-UHFFFAOYSA-N
MW452.81 g/mol
LogP10.58
Rot. Bonds22

About 2-(5,5-dimethylhexyl)-2-(6-methylheptyl)tetradecanoic acid

2-(5,5-dimethylhexyl)-2-(6-methylheptyl)tetradecanoic acid (PubChem CID 91372377) has the molecular formula C30H60O2 and a molecular weight of 452.81 g/mol. Its IUPAC name is 2-(5,5-dimethylhexyl)-2-(6-methylheptyl)tetradecanoic acid.

Molecular Properties

Compound Name2-(5,5-dimethylhexyl)-2-(6-methylheptyl)tetradecanoic acid
PubChem CID91372377
Molecular FormulaC30H60O2
Molecular Weight452.81 g/mol
Exact Mass452.46
IUPAC Name2-(5,5-dimethylhexyl)-2-(6-methylheptyl)tetradecanoic acid
SMILESCCCCCCCCCCCCC(CCCCCC(C)C)(CCCCC(C)(C)C)C(=O)O
InChIInChI=1S/C30H60O2/c1-7-8-9-10-11-12-13-14-15-18-24-30(28(31)32,25-19-16-17-22-27(2)3)26-21-20-23-29(4,5)6/h27H,7-26H2,1-6H3,(H,31,32)
InChIKeyZIJOAMOOSXGGSQ-UHFFFAOYSA-N
XLogP10.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.81
LogP ≤ 510.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethyl-8-methylnonanoic acid
CID 162011616
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2-(10-hydroxyhexadecyl)-2-octadecylicosanoic acid
CID 175431331
2,2-bis(6-methylheptyl)hexanedioic acid
CID 18785345
2,2-bis(8-methylnonyl)nonanedioic acid
CID 19001151
2,2-bis(10-methylundecyl)hexanedioic acid
CID 88541306
2,2-bis(10-methylundecyl)pentanedioic acid
CID 88541395
2-hexyl-2-propylnonanoic acid
CID 25095857
2,2-dibutyloctanoic acid;neodymium
CID 174758367
3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid
CID 151889594

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethylhexyl)-2-(6-methylheptyl)tetradecanoic acid?
The IUPAC name of 2-(5,5-dimethylhexyl)-2-(6-methylheptyl)tetradecanoic acid (CID 91372377) is 2-(5,5-dimethylhexyl)-2-(6-methylheptyl)tetradecanoic acid.
What is the SMILES notation for 2-(5,5-dimethylhexyl)-2-(6-methylheptyl)tetradecanoic acid?
The canonical SMILES for 2-(5,5-dimethylhexyl)-2-(6-methylheptyl)tetradecanoic acid is CCCCCCCCCCCCC(CCCCCC(C)C)(CCCCC(C)(C)C)C(=O)O.
What is the InChIKey of 2-(5,5-dimethylhexyl)-2-(6-methylheptyl)tetradecanoic acid?
The InChIKey is ZIJOAMOOSXGGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O2/c1-7-8-9-10-11-12-13-14-15-18-24-30(28(31)32,25-19-16-17-22-27(2)3)26-21-20-23-29(4,5)6/h27H,7-26H2,1-6H3,(H,31,32).
What are the key properties of 2-(5,5-dimethylhexyl)-2-(6-methylheptyl)tetradecanoic acid?
2-(5,5-dimethylhexyl)-2-(6-methylheptyl)tetradecanoic acid has a molecular weight of 452.81 g/mol, XLogP of 10.58, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethylhexyl)-2-(6-methylheptyl)tetradecanoic acid is sourced from PubChem (CID 91372377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).