2-decyl-2-methylicosanoic acid

C31H62O2 — CID 174997379

IUPAC2-decyl-2-methylicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(C)(CCCCCCCCCC)C(=O)O
InChIInChI=1S/C31H62O2/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-29-31(3,30(32)33)28-26-24-22-13-11-9-7-5-2/h4-29H2,1-3H3,(H,32,33)
InChIKeyVAPQHFIEMUKHDZ-UHFFFAOYSA-N
MW466.84 g/mol
LogP11.26
Rot. Bonds27

About 2-decyl-2-methylicosanoic acid

2-decyl-2-methylicosanoic acid (PubChem CID 174997379) has the molecular formula C31H62O2 and a molecular weight of 466.84 g/mol. Its IUPAC name is 2-decyl-2-methylicosanoic acid.

Molecular Properties

Compound Name2-decyl-2-methylicosanoic acid
PubChem CID174997379
Molecular FormulaC31H62O2
Molecular Weight466.84 g/mol
Exact Mass466.47
IUPAC Name2-decyl-2-methylicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(C)(CCCCCCCCCC)C(=O)O
InChIInChI=1S/C31H62O2/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-29-31(3,30(32)33)28-26-24-22-13-11-9-7-5-2/h4-29H2,1-3H3,(H,32,33)
InChIKeyVAPQHFIEMUKHDZ-UHFFFAOYSA-N
XLogP11.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.84
LogP ≤ 511.26
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-decyl-2-methyltetradecanoic acid
CID 611890
2-hexyl-2-methyldecanoic acid
CID 86051716
azanium;2-butyl-2-methylhexadecanoic acid;chloride
CID 161127184
2-butyl-2-methylhexanoic acid
CID 15930803
2-(8-fluorooctyl)-2-methylpentadecanoic acid
CID 175368880
2-hexyl-2-methyldodecanedioic acid
CID 90370691
azane;2,6-dibutyl-2,6-dimethylheptanedioic acid
CID 173344121
(Z)-2-methyl-2-propyloctadec-9-enoic acid
CID 160795376
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-methyl-2-propylnonanedioic acid
CID 160508376
2-methyl-2-(2-octyldodecyl)octadecanoic acid
CID 170305076

Frequently Asked Questions

What is the IUPAC name of 2-decyl-2-methylicosanoic acid?
The IUPAC name of 2-decyl-2-methylicosanoic acid (CID 174997379) is 2-decyl-2-methylicosanoic acid.
What is the SMILES notation for 2-decyl-2-methylicosanoic acid?
The canonical SMILES for 2-decyl-2-methylicosanoic acid is CCCCCCCCCCCCCCCCCCC(C)(CCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-decyl-2-methylicosanoic acid?
The InChIKey is VAPQHFIEMUKHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O2/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-29-31(3,30(32)33)28-26-24-22-13-11-9-7-5-2/h4-29H2,1-3H3,(H,32,33).
What are the key properties of 2-decyl-2-methylicosanoic acid?
2-decyl-2-methylicosanoic acid has a molecular weight of 466.84 g/mol, XLogP of 11.26, 27 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-2-methylicosanoic acid is sourced from PubChem (CID 174997379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).