3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclopent-2-en-1-one

C23H42O2 — CID 162724302

IUPAC3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclopent-2-en-1-one
SMILESCC1=C(CCCCCCCCCCCCCCCO)C(C)(C)CC1=O
InChIInChI=1S/C23H42O2/c1-20-21(23(2,3)19-22(20)25)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-24/h24H,4-19H2,1-3H3
InChIKeyONQLKUJZBTUDRK-UHFFFAOYSA-N
MW350.59 g/mol
LogP6.76
Rot. Bonds15

About 3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclopent-2-en-1-one

3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclopent-2-en-1-one (PubChem CID 162724302) has the molecular formula C23H42O2 and a molecular weight of 350.59 g/mol. Its IUPAC name is 3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclopent-2-en-1-one
PubChem CID162724302
Molecular FormulaC23H42O2
Molecular Weight350.59 g/mol
Exact Mass350.32
IUPAC Name3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclopent-2-en-1-one
SMILESCC1=C(CCCCCCCCCCCCCCCO)C(C)(C)CC1=O
InChIInChI=1S/C23H42O2/c1-20-21(23(2,3)19-22(20)25)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-24/h24H,4-19H2,1-3H3
InChIKeyONQLKUJZBTUDRK-UHFFFAOYSA-N
XLogP6.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclopent-2-en-1-one 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

3-(12-hydroxydodecyl)-2,4,4-trimethylcyclopent-2-en-1-one
CID 162724276
3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 15948928
3-(3-hydroxypropyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 156666492
(4S)-4-hydroxy-3-(hydroxymethyl)-2,4-dimethylcyclopent-2-en-1-one
CID 130875375
3-(16-methoxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 162724283
N-methyl-15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanamide
CID 162724332
3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
CID 174552180
3-(12-hydroxydodecyl)-2,4,4-trimethylcyclohex-2-ene-1-carbaldehyde
CID 174537939
2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione;methane
CID 143210953
3-ethoxy-2,4,4-trimethylcyclopent-2-en-1-one
CID 59913073
2-(6-hydroxyhexyl)cycloprop-2-en-1-one
CID 10975707
3-(12-hydroxydodecyl)-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
CID 174537712

Frequently Asked Questions

What is the IUPAC name of 3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclopent-2-en-1-one?
The IUPAC name of 3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclopent-2-en-1-one (CID 162724302) is 3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclopent-2-en-1-one.
What is the SMILES notation for 3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclopent-2-en-1-one?
The canonical SMILES for 3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclopent-2-en-1-one is CC1=C(CCCCCCCCCCCCCCCO)C(C)(C)CC1=O.
What is the InChIKey of 3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclopent-2-en-1-one?
The InChIKey is ONQLKUJZBTUDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O2/c1-20-21(23(2,3)19-22(20)25)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-24/h24H,4-19H2,1-3H3.
What are the key properties of 3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclopent-2-en-1-one?
3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclopent-2-en-1-one has a molecular weight of 350.59 g/mol, XLogP of 6.76, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclopent-2-en-1-one is sourced from PubChem (CID 162724302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).