4,8,12-trimethylnonadecanoic acid

C22H44O2 — CID 141295751

IUPAC4,8,12-trimethylnonadecanoic acid
SMILESCCCCCCCC(C)CCCC(C)CCCC(C)CCC(=O)O
InChIInChI=1S/C22H44O2/c1-5-6-7-8-9-12-19(2)13-10-14-20(3)15-11-16-21(4)17-18-22(23)24/h19-21H,5-18H2,1-4H3,(H,23,24)
InChIKeyFYUBDPBHDBDTJN-UHFFFAOYSA-N
MW340.59 g/mol
LogP7.46
Rot. Bonds17

About 4,8,12-trimethylnonadecanoic acid

4,8,12-trimethylnonadecanoic acid (PubChem CID 141295751) has the molecular formula C22H44O2 and a molecular weight of 340.59 g/mol. Its IUPAC name is 4,8,12-trimethylnonadecanoic acid.

Molecular Properties

Compound Name4,8,12-trimethylnonadecanoic acid
PubChem CID141295751
Molecular FormulaC22H44O2
Molecular Weight340.59 g/mol
Exact Mass340.33
IUPAC Name4,8,12-trimethylnonadecanoic acid
SMILESCCCCCCCC(C)CCCC(C)CCCC(C)CCC(=O)O
InChIInChI=1S/C22H44O2/c1-5-6-7-8-9-12-19(2)13-10-14-20(3)15-11-16-21(4)17-18-22(23)24/h19-21H,5-18H2,1-4H3,(H,23,24)
InChIKeyFYUBDPBHDBDTJN-UHFFFAOYSA-N
XLogP7.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.59
LogP ≤ 57.46
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

4-methyltetradecanoic acid
CID 23454322
4,8-dimethyldodecanoic acid
CID 5282617
4-methyloctanoic acid;nonanoic acid
CID 161166549
8-methylhexadecanoic acid
CID 5312298
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
(6S)-6-methyltetradecanoic acid
CID 95858653
12-methylicosanoic acid
CID 15736271
9-methylpentadecanoic acid
CID 22251894
(11S)-11-methylhexadecanoic acid
CID 162980930
(10R)-10-methylheptadecanoic acid
CID 124527302
9-methylhexadecanoic acid
CID 5312299

Frequently Asked Questions

What is the IUPAC name of 4,8,12-trimethylnonadecanoic acid?
The IUPAC name of 4,8,12-trimethylnonadecanoic acid (CID 141295751) is 4,8,12-trimethylnonadecanoic acid.
What is the SMILES notation for 4,8,12-trimethylnonadecanoic acid?
The canonical SMILES for 4,8,12-trimethylnonadecanoic acid is CCCCCCCC(C)CCCC(C)CCCC(C)CCC(=O)O.
What is the InChIKey of 4,8,12-trimethylnonadecanoic acid?
The InChIKey is FYUBDPBHDBDTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2/c1-5-6-7-8-9-12-19(2)13-10-14-20(3)15-11-16-21(4)17-18-22(23)24/h19-21H,5-18H2,1-4H3,(H,23,24).
What are the key properties of 4,8,12-trimethylnonadecanoic acid?
4,8,12-trimethylnonadecanoic acid has a molecular weight of 340.59 g/mol, XLogP of 7.46, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,12-trimethylnonadecanoic acid is sourced from PubChem (CID 141295751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).