1-[(1S,2R)-2-(hydroxymethyl)-3-methylcyclopent-3-en-1-yl]ethanone

C9H14O2 — CID 134969127

IUPAC1-[(1S,2R)-2-(hydroxymethyl)-3-methylcyclopent-3-en-1-yl]ethanone
SMILESCC(=O)[C@H]1CC=C(C)[C@@H]1CO
InChIInChI=1S/C9H14O2/c1-6-3-4-8(7(2)11)9(6)5-10/h3,8-10H,4-5H2,1-2H3/t8-,9+/m1/s1
InChIKeyPVHBUXYQZHXLPS-BDAKNGLRSA-N
MW154.21 g/mol
LogP1.15
Rot. Bonds2

About 1-[(1S,2R)-2-(hydroxymethyl)-3-methylcyclopent-3-en-1-yl]ethanone

1-[(1S,2R)-2-(hydroxymethyl)-3-methylcyclopent-3-en-1-yl]ethanone (PubChem CID 134969127) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-[(1S,2R)-2-(hydroxymethyl)-3-methylcyclopent-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R)-2-(hydroxymethyl)-3-methylcyclopent-3-en-1-yl]ethanone
PubChem CID134969127
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-[(1S,2R)-2-(hydroxymethyl)-3-methylcyclopent-3-en-1-yl]ethanone
SMILESCC(=O)[C@H]1CC=C(C)[C@@H]1CO
InChIInChI=1S/C9H14O2/c1-6-3-4-8(7(2)11)9(6)5-10/h3,8-10H,4-5H2,1-2H3/t8-,9+/m1/s1
InChIKeyPVHBUXYQZHXLPS-BDAKNGLRSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.15
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

(4S,5R)-5-(2-hydroxyethyl)-4-(hydroxymethyl)-3-methylcyclopent-2-en-1-one
CID 101910086
1-Hydroxy-3,7-dimethyloct-6-en-2-one
CID 15409470
(4R)-4-(hydroxymethyl)-3-methylcyclopent-2-en-1-one
CID 642551
4-(Hydroxymethyl)-2-methylcyclopent-2-en-1-one
CID 91126189
1-(2,2,3-Trimethylcyclopent-3-enyl)-2-hydroxyethanone
CID 101548410
(E,10R)-12-hydroxy-2,6,10-trimethyldodec-6-en-3-one
CID 10586158
(4S,5R)-5-hydroxy-3-methyl-4-propan-2-ylcyclopent-2-en-1-one
CID 12169196
4-(Hydroxymethyl)-3-isopropyl-5-methylcyclopent-2-en-1-one
CID 13699643
(4R,5R)-5-(2-hydroxyethyl)-4-methylcyclopent-2-en-1-one
CID 14160091
2-Hydroxy-1-[(1s)-2,2,3-trimethylcyclopent-3-en-1-yl]ethanone
CID 101781734
(4R,5S)-5-(2-hydroxyethyl)-4-methylcyclopent-2-en-1-one
CID 130949692
(E,4R)-4-(hydroxymethyl)-3-methylidenehept-5-en-2-one
CID 131248845

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-(hydroxymethyl)-3-methylcyclopent-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1S,2R)-2-(hydroxymethyl)-3-methylcyclopent-3-en-1-yl]ethanone (CID 134969127) is 1-[(1S,2R)-2-(hydroxymethyl)-3-methylcyclopent-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R)-2-(hydroxymethyl)-3-methylcyclopent-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1S,2R)-2-(hydroxymethyl)-3-methylcyclopent-3-en-1-yl]ethanone is CC(=O)[C@H]1CC=C(C)[C@@H]1CO.
What is the InChIKey of 1-[(1S,2R)-2-(hydroxymethyl)-3-methylcyclopent-3-en-1-yl]ethanone?
The InChIKey is PVHBUXYQZHXLPS-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H14O2/c1-6-3-4-8(7(2)11)9(6)5-10/h3,8-10H,4-5H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-(hydroxymethyl)-3-methylcyclopent-3-en-1-yl]ethanone?
1-[(1S,2R)-2-(hydroxymethyl)-3-methylcyclopent-3-en-1-yl]ethanone has a molecular weight of 154.21 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-(hydroxymethyl)-3-methylcyclopent-3-en-1-yl]ethanone is sourced from PubChem (CID 134969127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).