2,9,10-trimethyloctadecanoic acid

C21H42O2 — CID 14298664

IUPAC2,9,10-trimethyloctadecanoic acid
SMILESCCCCCCCCC(C)C(C)CCCCCCC(C)C(=O)O
InChIInChI=1S/C21H42O2/c1-5-6-7-8-9-12-15-18(2)19(3)16-13-10-11-14-17-20(4)21(22)23/h18-20H,5-17H2,1-4H3,(H,22,23)
InChIKeyNXDUAAPVXHWWQN-UHFFFAOYSA-N
MW326.57 g/mol
LogP7.07
Rot. Bonds16

About 2,9,10-trimethyloctadecanoic acid

2,9,10-trimethyloctadecanoic acid (PubChem CID 14298664) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 2,9,10-trimethyloctadecanoic acid.

Molecular Properties

Compound Name2,9,10-trimethyloctadecanoic acid
PubChem CID14298664
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name2,9,10-trimethyloctadecanoic acid
SMILESCCCCCCCCC(C)C(C)CCCCCCC(C)C(=O)O
InChIInChI=1S/C21H42O2/c1-5-6-7-8-9-12-15-18(2)19(3)16-13-10-11-14-17-20(4)21(22)23/h18-20H,5-17H2,1-4H3,(H,22,23)
InChIKeyNXDUAAPVXHWWQN-UHFFFAOYSA-N
XLogP7.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 57.07
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

heptane;2-methylheptadecanoic acid
CID 175511035
2-methyloctanoic acid chloride
CID 86745562
methanol;2-methylheptanoic acid
CID 174821979
2,11-dimethylhexadecanoic acid
CID 22251936
2,5-dimethylhexadecanoic acid
CID 22251811
9-(hydroxymethyl)-2-methyloctadecanoic acid
CID 54108308
2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine
CID 173165058
2-nonadecan-2-ylpropanedioic acid
CID 22179077
calcium;hydride;2-methylhexanoic acid
CID 173227921
2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one
CID 178171776
2-methylheptadecanoic acid;16-methylheptadecanoic acid
CID 158902500
2,15-dimethyloctadecanoic acid
CID 22251958

Frequently Asked Questions

What is the IUPAC name of 2,9,10-trimethyloctadecanoic acid?
The IUPAC name of 2,9,10-trimethyloctadecanoic acid (CID 14298664) is 2,9,10-trimethyloctadecanoic acid.
What is the SMILES notation for 2,9,10-trimethyloctadecanoic acid?
The canonical SMILES for 2,9,10-trimethyloctadecanoic acid is CCCCCCCCC(C)C(C)CCCCCCC(C)C(=O)O.
What is the InChIKey of 2,9,10-trimethyloctadecanoic acid?
The InChIKey is NXDUAAPVXHWWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-5-6-7-8-9-12-15-18(2)19(3)16-13-10-11-14-17-20(4)21(22)23/h18-20H,5-17H2,1-4H3,(H,22,23).
What are the key properties of 2,9,10-trimethyloctadecanoic acid?
2,9,10-trimethyloctadecanoic acid has a molecular weight of 326.57 g/mol, XLogP of 7.07, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,10-trimethyloctadecanoic acid is sourced from PubChem (CID 14298664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).