(3S,4S)-3,4,8-trimethylhexadecanoic acid

C19H38O2 — CID 118342315

IUPAC(3S,4S)-3,4,8-trimethylhexadecanoic acid
SMILESCCCCCCCCC(C)CCC[C@H](C)[C@@H](C)CC(=O)O
InChIInChI=1S/C19H38O2/c1-5-6-7-8-9-10-12-16(2)13-11-14-17(3)18(4)15-19(20)21/h16-18H,5-15H2,1-4H3,(H,20,21)/t16?,17-,18-/m0/s1
InChIKeyGQXOCANANBSVGQ-FQECFTEESA-N
MW298.51 g/mol
LogP6.29
Rot. Bonds14

About (3S,4S)-3,4,8-trimethylhexadecanoic acid

(3S,4S)-3,4,8-trimethylhexadecanoic acid (PubChem CID 118342315) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is (3S,4S)-3,4,8-trimethylhexadecanoic acid.

Molecular Properties

Compound Name(3S,4S)-3,4,8-trimethylhexadecanoic acid
PubChem CID118342315
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Name(3S,4S)-3,4,8-trimethylhexadecanoic acid
SMILESCCCCCCCCC(C)CCC[C@H](C)[C@@H](C)CC(=O)O
InChIInChI=1S/C19H38O2/c1-5-6-7-8-9-10-12-16(2)13-11-14-17(3)18(4)15-19(20)21/h16-18H,5-15H2,1-4H3,(H,20,21)/t16?,17-,18-/m0/s1
InChIKeyGQXOCANANBSVGQ-FQECFTEESA-N
XLogP6.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.29
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

(3S)-3-methylhexadecanoic acid
CID 54227409
3-methylnonadecanoic acid
CID 13392624
3-methyloctanoic acid
CID 5312327
4,8,12-trimethylnonadecanoic acid
CID 141295751
2-(7-methylpentadecyl)butanedioic acid
CID 141435269
9,13,14,17-tetramethyltriacontane
CID 173157426
4-methyl-3-tridecyloctadecanoic acid
CID 57002695
(11S)-11-methylhexadecanoic acid
CID 162980930
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
8-methylhexadecanoic acid
CID 5312298
12-methylicosanoic acid
CID 15736271

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4,8-trimethylhexadecanoic acid?
The IUPAC name of (3S,4S)-3,4,8-trimethylhexadecanoic acid (CID 118342315) is (3S,4S)-3,4,8-trimethylhexadecanoic acid.
What is the SMILES notation for (3S,4S)-3,4,8-trimethylhexadecanoic acid?
The canonical SMILES for (3S,4S)-3,4,8-trimethylhexadecanoic acid is CCCCCCCCC(C)CCC[C@H](C)[C@@H](C)CC(=O)O.
What is the InChIKey of (3S,4S)-3,4,8-trimethylhexadecanoic acid?
The InChIKey is GQXOCANANBSVGQ-FQECFTEESA-N. The full InChI is InChI=1S/C19H38O2/c1-5-6-7-8-9-10-12-16(2)13-11-14-17(3)18(4)15-19(20)21/h16-18H,5-15H2,1-4H3,(H,20,21)/t16?,17-,18-/m0/s1.
What are the key properties of (3S,4S)-3,4,8-trimethylhexadecanoic acid?
(3S,4S)-3,4,8-trimethylhexadecanoic acid has a molecular weight of 298.51 g/mol, XLogP of 6.29, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4,8-trimethylhexadecanoic acid is sourced from PubChem (CID 118342315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).