(2S,3R,4S)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one

C15H24O2 — CID 163091198

IUPAC(2S,3R,4S)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one
SMILESC=C(CCC=C(C)C)[C@H]1CC(=O)[C@@H](C)[C@@H]1CO
InChIInChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-8-15(17)12(4)14(13)9-16/h6,12-14,16H,3,5,7-9H2,1-2,4H3/t12-,13+,14-/m0/s1
InChIKeyGHVNGXHCQAFVBL-MJBXVCDLSA-N
MW236.35 g/mol
LogP3.12
Rot. Bonds5

About (2S,3R,4S)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one

(2S,3R,4S)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one (PubChem CID 163091198) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2S,3R,4S)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one.

Molecular Properties

Compound Name(2S,3R,4S)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one
PubChem CID163091198
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2S,3R,4S)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one
SMILESC=C(CCC=C(C)C)[C@H]1CC(=O)[C@@H](C)[C@@H]1CO
InChIInChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-8-15(17)12(4)14(13)9-16/h6,12-14,16H,3,5,7-9H2,1-2,4H3/t12-,13+,14-/m0/s1
InChIKeyGHVNGXHCQAFVBL-MJBXVCDLSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Rhodocorane K
CID 156017766
Isolitseane B
CID 5279292
(2R,3S,4S)-3-(hydroxymethyl)-4-[(E)-5-hydroxy-5-methyl-1-methylene-hex-3-enyl]-2-methyl-cyclopentanone
CID 5279293
Aphanamol I
CID 11031884
(1R,3aS,8aS)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one
CID 14446660
(1S)-1-(hydroxymethyl)-4-propan-2-ylspiro[4.5]dec-3-en-8-one
CID 127042786
6-(7-Hydroxy-6-methylheptan-2-yl)-3-methylcyclohex-2-en-1-one
CID 10988344
(1R,4S,5R)-4-(3-hydroxyprop-1-en-2-yl)-1,8-dimethylspiro[4.5]dec-8-en-10-one
CID 16127689
Vibralactone I
CID 139588468
(6R)-6-[(2S,6S)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-one
CID 163094915
(6R)-6-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-3-methylcyclohex-2-en-1-one
CID 163094916
(2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-(5-methyl-1-methylene-hex-4-enyl)cyclopentanone
CID 5279291

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one?
The IUPAC name of (2S,3R,4S)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one (CID 163091198) is (2S,3R,4S)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one.
What is the SMILES notation for (2S,3R,4S)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one?
The canonical SMILES for (2S,3R,4S)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one is C=C(CCC=C(C)C)[C@H]1CC(=O)[C@@H](C)[C@@H]1CO.
What is the InChIKey of (2S,3R,4S)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one?
The InChIKey is GHVNGXHCQAFVBL-MJBXVCDLSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-8-15(17)12(4)14(13)9-16/h6,12-14,16H,3,5,7-9H2,1-2,4H3/t12-,13+,14-/m0/s1.
What are the key properties of (2S,3R,4S)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one?
(2S,3R,4S)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one has a molecular weight of 236.35 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one is sourced from PubChem (CID 163091198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).