trans-(2R,3S)-3-(4-ethenyloctyl)-2-[5-(hydroxymethyl)hept-6-enyl]cyclopentan-1-one

C23H40O2 — CID 54228427

IUPACtrans-(2R,3S)-3-(4-ethenyloctyl)-2-[5-(hydroxymethyl)hept-6-enyl]cyclopentan-1-one
SMILESC=CC(CO)CCCC[C@H]1C(=O)CC[C@@H]1CCCC(C=C)CCCC
InChIInChI=1S/C23H40O2/c1-4-7-11-19(5-2)13-10-14-21-16-17-23(25)22(21)15-9-8-12-20(6-3)18-24/h5-6,19-22,24H,2-4,7-18H2,1H3/t19?,20?,21-,22+/m0/s1
InChIKeyQHMQDMRUDCRKQD-QZNJRLLKSA-N
MW348.57 g/mol
LogP6.10
Rot. Bonds15

About trans-(2R,3S)-3-(4-ethenyloctyl)-2-[5-(hydroxymethyl)hept-6-enyl]cyclopentan-1-one

trans-(2R,3S)-3-(4-ethenyloctyl)-2-[5-(hydroxymethyl)hept-6-enyl]cyclopentan-1-one (PubChem CID 54228427) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is trans-(2R,3S)-3-(4-ethenyloctyl)-2-[5-(hydroxymethyl)hept-6-enyl]cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-3-(4-ethenyloctyl)-2-[5-(hydroxymethyl)hept-6-enyl]cyclopentan-1-one
PubChem CID54228427
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Nametrans-(2R,3S)-3-(4-ethenyloctyl)-2-[5-(hydroxymethyl)hept-6-enyl]cyclopentan-1-one
SMILESC=CC(CO)CCCC[C@H]1C(=O)CC[C@@H]1CCCC(C=C)CCCC
InChIInChI=1S/C23H40O2/c1-4-7-11-19(5-2)13-10-14-21-16-17-23(25)22(21)15-9-8-12-20(6-3)18-24/h5-6,19-22,24H,2-4,7-18H2,1H3/t19?,20?,21-,22+/m0/s1
InChIKeyQHMQDMRUDCRKQD-QZNJRLLKSA-N
XLogP6.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trans-(2R,3S)-3-(4-ethenyloctyl)-2-[5-(hydroxymethyl)hept-6-enyl]cyclopentan-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

cis-(2R,3R)-2-[(1S)-1-hydroxy-2,2-dimethylpent-4-enyl]-3-prop-1-en-2-ylcyclopentan-1-one
CID 53466025
(6R)-6-[(3aR,4R,5S)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one
CID 10614485
(6S)-6-[(3aR,4R,5R)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one
CID 162910671
11-Deoxyprostaglandin E2-1-alcohol
CID 6438718
2-(2-Pentenyl)-3-(2-hydroxyethyl)cyclopentanone
CID 25190958
trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-[4-(fluoromethyl)-4-hydroxyoct-1-enyl]cyclopentan-1-one
CID 57291949
2-(1-Hydroxy-2,2-dimethylpent-4-enyl)-3-methylcyclopentan-1-one
CID 10488674
cis-(2S,3S)-2-[(1S,2R)-1-hydroxy-2-propan-2-ylpent-4-enyl]-3-(3-trimethylsilylprop-1-en-2-yl)cyclopentan-1-one
CID 102523294
2-(5-Hydroxypent-1-en-2-yl)-2-methyl-3-(4-methylpent-3-enyl)cyclopentan-1-one
CID 132560956
(2R)-2-[(2S)-4-hydroxybutan-2-yl]-4,4-dimethyl-2-prop-2-enylcyclopentan-1-one
CID 134860842
cis-(2S,3S)-2-(5-hydroxypent-1-en-2-yl)-2-methyl-3-(4-methylpent-3-enyl)cyclopentan-1-one
CID 135044296
3-(11-Hydroxyundec-1-en-3-yl)pentane-2,4-dione
CID 176427545

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-3-(4-ethenyloctyl)-2-[5-(hydroxymethyl)hept-6-enyl]cyclopentan-1-one?
The IUPAC name of trans-(2R,3S)-3-(4-ethenyloctyl)-2-[5-(hydroxymethyl)hept-6-enyl]cyclopentan-1-one (CID 54228427) is trans-(2R,3S)-3-(4-ethenyloctyl)-2-[5-(hydroxymethyl)hept-6-enyl]cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3S)-3-(4-ethenyloctyl)-2-[5-(hydroxymethyl)hept-6-enyl]cyclopentan-1-one?
The canonical SMILES for trans-(2R,3S)-3-(4-ethenyloctyl)-2-[5-(hydroxymethyl)hept-6-enyl]cyclopentan-1-one is C=CC(CO)CCCC[C@H]1C(=O)CC[C@@H]1CCCC(C=C)CCCC.
What is the InChIKey of trans-(2R,3S)-3-(4-ethenyloctyl)-2-[5-(hydroxymethyl)hept-6-enyl]cyclopentan-1-one?
The InChIKey is QHMQDMRUDCRKQD-QZNJRLLKSA-N. The full InChI is InChI=1S/C23H40O2/c1-4-7-11-19(5-2)13-10-14-21-16-17-23(25)22(21)15-9-8-12-20(6-3)18-24/h5-6,19-22,24H,2-4,7-18H2,1H3/t19?,20?,21-,22+/m0/s1.
What are the key properties of trans-(2R,3S)-3-(4-ethenyloctyl)-2-[5-(hydroxymethyl)hept-6-enyl]cyclopentan-1-one?
trans-(2R,3S)-3-(4-ethenyloctyl)-2-[5-(hydroxymethyl)hept-6-enyl]cyclopentan-1-one has a molecular weight of 348.57 g/mol, XLogP of 6.10, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-3-(4-ethenyloctyl)-2-[5-(hydroxymethyl)hept-6-enyl]cyclopentan-1-one is sourced from PubChem (CID 54228427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).