1-[(1R,2S,5R)-5-[(E)-3,3-dimethylbut-1-enyl]-2-hydroxy-2-methylcyclopentyl]ethanone

C14H24O2 — CID 102588819

IUPAC1-[(1R,2S,5R)-5-[(E)-3,3-dimethylbut-1-enyl]-2-hydroxy-2-methylcyclopentyl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](/C=C/C(C)(C)C)CC[C@]1(C)O
InChIInChI=1S/C14H24O2/c1-10(15)12-11(6-8-13(2,3)4)7-9-14(12,5)16/h6,8,11-12,16H,7,9H2,1-5H3/b8-6+/t11-,12+,14-/m0/s1
InChIKeyNUIULCUKHDXDTP-FAPKMSCLSA-N
MW224.34 g/mol
LogP2.95
Rot. Bonds2

About 1-[(1R,2S,5R)-5-[(E)-3,3-dimethylbut-1-enyl]-2-hydroxy-2-methylcyclopentyl]ethanone

1-[(1R,2S,5R)-5-[(E)-3,3-dimethylbut-1-enyl]-2-hydroxy-2-methylcyclopentyl]ethanone (PubChem CID 102588819) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 1-[(1R,2S,5R)-5-[(E)-3,3-dimethylbut-1-enyl]-2-hydroxy-2-methylcyclopentyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,5R)-5-[(E)-3,3-dimethylbut-1-enyl]-2-hydroxy-2-methylcyclopentyl]ethanone
PubChem CID102588819
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name1-[(1R,2S,5R)-5-[(E)-3,3-dimethylbut-1-enyl]-2-hydroxy-2-methylcyclopentyl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](/C=C/C(C)(C)C)CC[C@]1(C)O
InChIInChI=1S/C14H24O2/c1-10(15)12-11(6-8-13(2,3)4)7-9-14(12,5)16/h6,8,11-12,16H,7,9H2,1-5H3/b8-6+/t11-,12+,14-/m0/s1
InChIKeyNUIULCUKHDXDTP-FAPKMSCLSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1R,2S,5R)-5-[(E)-3,3-dimethylbut-1-enyl]-2-hydroxy-2-methylcyclopentyl]ethanone with MolForge

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Related Compounds

1-[(1R,2S,3R)-2-acetyl-3-hydroxy-3-methylcyclopentyl]nonan-1-one
CID 101432557
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CID 158566716
1-(3-hydroxy-2,3,6-trimethylcyclohexyl)ethanone
CID 15747683
trans-(1R,2R)-2-tert-butyl-1-methylcyclobutan-1-ol
CID 171582108
(6-acetyl-3-ethenyl-3-methyl-2-prop-1-en-2-ylcyclohexyl) 4-hydroxy-4-methylpent-2-enoate
CID 73067247
(E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-4,4-dimethylpent-2-en-1-one
CID 45139470
(E)-3,3,6,6-tetramethylhept-4-en-2-one
CID 89008676
1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethanone
CID 70555930
(3R,3aS,4R,7S,7aS)-7-bromo-4,7a-dimethyl-3-(2-methylprop-1-enyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
CID 163005938
(2R)-1-methylcyclobutane-1,2-diol
CID 130694777
1-(1-acetyl-5-hydroxy-2,2-dimethyl-7-bicyclo[4.1.0]heptanyl)ethanone
CID 539978
1,2,3-trimethylcyclopentan-1-ol
CID 23077337

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,5R)-5-[(E)-3,3-dimethylbut-1-enyl]-2-hydroxy-2-methylcyclopentyl]ethanone?
The IUPAC name of 1-[(1R,2S,5R)-5-[(E)-3,3-dimethylbut-1-enyl]-2-hydroxy-2-methylcyclopentyl]ethanone (CID 102588819) is 1-[(1R,2S,5R)-5-[(E)-3,3-dimethylbut-1-enyl]-2-hydroxy-2-methylcyclopentyl]ethanone.
What is the SMILES notation for 1-[(1R,2S,5R)-5-[(E)-3,3-dimethylbut-1-enyl]-2-hydroxy-2-methylcyclopentyl]ethanone?
The canonical SMILES for 1-[(1R,2S,5R)-5-[(E)-3,3-dimethylbut-1-enyl]-2-hydroxy-2-methylcyclopentyl]ethanone is CC(=O)[C@@H]1[C@@H](/C=C/C(C)(C)C)CC[C@]1(C)O.
What is the InChIKey of 1-[(1R,2S,5R)-5-[(E)-3,3-dimethylbut-1-enyl]-2-hydroxy-2-methylcyclopentyl]ethanone?
The InChIKey is NUIULCUKHDXDTP-FAPKMSCLSA-N. The full InChI is InChI=1S/C14H24O2/c1-10(15)12-11(6-8-13(2,3)4)7-9-14(12,5)16/h6,8,11-12,16H,7,9H2,1-5H3/b8-6+/t11-,12+,14-/m0/s1.
What are the key properties of 1-[(1R,2S,5R)-5-[(E)-3,3-dimethylbut-1-enyl]-2-hydroxy-2-methylcyclopentyl]ethanone?
1-[(1R,2S,5R)-5-[(E)-3,3-dimethylbut-1-enyl]-2-hydroxy-2-methylcyclopentyl]ethanone has a molecular weight of 224.34 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,5R)-5-[(E)-3,3-dimethylbut-1-enyl]-2-hydroxy-2-methylcyclopentyl]ethanone is sourced from PubChem (CID 102588819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).