2-methyl-3-tetradecylheptadecanoic acid

C32H64O2 — CID 176900342

IUPAC2-methyl-3-tetradecylheptadecanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(C)C(=O)O
InChIInChI=1S/C32H64O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-31(30(3)32(33)34)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30-31H,4-29H2,1-3H3,(H,33,34)
InChIKeyXBSRLVXIRUFLFJ-UHFFFAOYSA-N
MW480.86 g/mol
LogP11.51
Rot. Bonds28

About 2-methyl-3-tetradecylheptadecanoic acid

2-methyl-3-tetradecylheptadecanoic acid (PubChem CID 176900342) has the molecular formula C32H64O2 and a molecular weight of 480.86 g/mol. Its IUPAC name is 2-methyl-3-tetradecylheptadecanoic acid.

Molecular Properties

Compound Name2-methyl-3-tetradecylheptadecanoic acid
PubChem CID176900342
Molecular FormulaC32H64O2
Molecular Weight480.86 g/mol
Exact Mass480.49
IUPAC Name2-methyl-3-tetradecylheptadecanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(C)C(=O)O
InChIInChI=1S/C32H64O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-31(30(3)32(33)34)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30-31H,4-29H2,1-3H3,(H,33,34)
InChIKeyXBSRLVXIRUFLFJ-UHFFFAOYSA-N
XLogP11.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.86
LogP ≤ 511.51
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

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CID 101438178
2-methyl-3-octadecylbutanedioic acid
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CID 87328108
2-(8-nonyl-9-octyloctadecyl)propanedioic acid
CID 142769459
2,3,4-trimethyldecanoic acid
CID 150709082
3-hexadecyl-2-tetradecylicosanoic acid
CID 87374965
2-icosan-9-ylhexadecanoic acid
CID 87113563
2-octadecan-9-ylhexadecanoic acid
CID 87963385
2-decyl-3-hexyldodecanoic acid
CID 23064818
2-octadecan-7-ylhexadecanoic acid
CID 57023250
(2R,3R,4S)-3-hydroxy-2,4-dimethyldecanoic acid
CID 135016059
heptane;2-methylheptadecanoic acid
CID 175511035

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-tetradecylheptadecanoic acid?
The IUPAC name of 2-methyl-3-tetradecylheptadecanoic acid (CID 176900342) is 2-methyl-3-tetradecylheptadecanoic acid.
What is the SMILES notation for 2-methyl-3-tetradecylheptadecanoic acid?
The canonical SMILES for 2-methyl-3-tetradecylheptadecanoic acid is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-tetradecylheptadecanoic acid?
The InChIKey is XBSRLVXIRUFLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-31(30(3)32(33)34)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30-31H,4-29H2,1-3H3,(H,33,34).
What are the key properties of 2-methyl-3-tetradecylheptadecanoic acid?
2-methyl-3-tetradecylheptadecanoic acid has a molecular weight of 480.86 g/mol, XLogP of 11.51, 28 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-tetradecylheptadecanoic acid is sourced from PubChem (CID 176900342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).