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

C15H24O2 — CID 5279291

IUPAC(2R,3S,4R)-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-/m1/s1
InChIKeyGHVNGXHCQAFVBL-HZSPNIEDSA-N
MW236.35 g/mol
LogP3.12
Rot. Bonds5

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

(2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one (PubChem CID 5279291) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one
PubChem CID5279291
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2R,3S,4R)-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-/m1/s1
InChIKeyGHVNGXHCQAFVBL-HZSPNIEDSA-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

(2S,4S,5R)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one
CID 102285240
3-(hydroxymethyl)-4-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-2-methylcyclopentan-1-one
CID 78381801
3-ethyl-4-(hydroxymethyl)-2-methylcyclopentan-1-one
CID 130036833
(2R,3R,4S,5R)-4-hydroxy-3-[(E)-3-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]but-2-enyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 167092964
2,3,4-trihydroxy-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one
CID 72751231
3-hydroxy-3-methyl-7-(6-methylhepta-1,5-dien-2-yl)-6-propan-2-ylbicyclo[2.2.2]oct-5-en-2-one
CID 15347151
3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohexene
CID 527420
4-(4-methylpent-3-enyl)oxetan-2-one
CID 87991853
(1S,2R,3R,5R,6R,7R,8R)-2,8-dimethyl-5-(6-methylhepta-1,5-dien-2-yl)tricyclo[5.3.0.02,6]decan-3-ol
CID 11022554
[(1R,2R,4S,8R)-2-methyl-8-(6-methylhepta-1,5-dien-2-yl)-3-oxo-5-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl] acetate
CID 11100029
2-(3,7-dimethylocta-2,6-dienyl)cyclohexane-1,3-dione
CID 70579950
2-bromo-6-methylhepta-1,5-diene
CID 12000295

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one?
The IUPAC name of (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one (CID 5279291) is (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one.
What is the SMILES notation for (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one?
The canonical SMILES for (2R,3S,4R)-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 (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one?
The InChIKey is GHVNGXHCQAFVBL-HZSPNIEDSA-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-/m1/s1.
What are the key properties of (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one?
(2R,3S,4R)-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 (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one is sourced from PubChem (CID 5279291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).