15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoic acid

C24H42O3 — CID 175415087

IUPAC15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoic acid
SMILESCC1=C(CCCCCCCCCCCCCCC(=O)O)CCC(C)(C)C1=O
InChIInChI=1S/C24H42O3/c1-20-21(18-19-24(2,3)23(20)27)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22(25)26/h4-19H2,1-3H3,(H,25,26)
InChIKeyLSSHGTIVSHMUTN-UHFFFAOYSA-N
MW378.60 g/mol
LogP7.24
Rot. Bonds15

About 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoic acid

15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoic acid (PubChem CID 175415087) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoic acid.

Molecular Properties

Compound Name15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoic acid
PubChem CID175415087
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoic acid
SMILESCC1=C(CCCCCCCCCCCCCCC(=O)O)CCC(C)(C)C1=O
InChIInChI=1S/C24H42O3/c1-20-21(18-19-24(2,3)23(20)27)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22(25)26/h4-19H2,1-3H3,(H,25,26)
InChIKeyLSSHGTIVSHMUTN-UHFFFAOYSA-N
XLogP7.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(2-octylcyclopropen-1-yl)heptanoic acid
CID 10416
10-(2-butylcyclopropen-1-yl)decanoic acid
CID 70182082
8-(2-heptylcyclopropen-1-yl)octanoic acid
CID 68593336
N-methyl-15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanamide
CID 162724332
decanedioic acid;dimethyltin
CID 174830885
methanol;tridecanedioic acid
CID 175511493
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765

Frequently Asked Questions

What is the IUPAC name of 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoic acid?
The IUPAC name of 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoic acid (CID 175415087) is 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoic acid.
What is the SMILES notation for 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoic acid?
The canonical SMILES for 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoic acid is CC1=C(CCCCCCCCCCCCCCC(=O)O)CCC(C)(C)C1=O.
What is the InChIKey of 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoic acid?
The InChIKey is LSSHGTIVSHMUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O3/c1-20-21(18-19-24(2,3)23(20)27)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22(25)26/h4-19H2,1-3H3,(H,25,26).
What are the key properties of 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoic acid?
15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoic acid has a molecular weight of 378.60 g/mol, XLogP of 7.24, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2,4,4-trimethyl-3-oxocyclohexen-1-yl)pentadecanoic acid is sourced from PubChem (CID 175415087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).