cis-(2S,3S)-3-hydroxy-2-methyl-2-(3-methylbut-2-enyl)cyclopentan-1-one

C11H18O2 — CID 164671578

IUPACcis-(2S,3S)-3-hydroxy-2-methyl-2-(3-methylbut-2-enyl)cyclopentan-1-one
SMILESCC(C)=CC[C@]1(C)C(=O)CC[C@@H]1O
InChIInChI=1S/C11H18O2/c1-8(2)6-7-11(3)9(12)4-5-10(11)13/h6,9,12H,4-5,7H2,1-3H3/t9-,11-/m0/s1
InChIKeyFSSMIARIUMQIBF-ONGXEEELSA-N
MW182.26 g/mol
LogP2.07
Rot. Bonds2

About cis-(2S,3S)-3-hydroxy-2-methyl-2-(3-methylbut-2-enyl)cyclopentan-1-one

cis-(2S,3S)-3-hydroxy-2-methyl-2-(3-methylbut-2-enyl)cyclopentan-1-one (PubChem CID 164671578) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is cis-(2S,3S)-3-hydroxy-2-methyl-2-(3-methylbut-2-enyl)cyclopentan-1-one.

Molecular Properties

Compound Namecis-(2S,3S)-3-hydroxy-2-methyl-2-(3-methylbut-2-enyl)cyclopentan-1-one
PubChem CID164671578
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namecis-(2S,3S)-3-hydroxy-2-methyl-2-(3-methylbut-2-enyl)cyclopentan-1-one
SMILESCC(C)=CC[C@]1(C)C(=O)CC[C@@H]1O
InChIInChI=1S/C11H18O2/c1-8(2)6-7-11(3)9(12)4-5-10(11)13/h6,9,12H,4-5,7H2,1-3H3/t9-,11-/m0/s1
InChIKeyFSSMIARIUMQIBF-ONGXEEELSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.07
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

2-(2-Hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione
CID 131752356
(6R,6aR)-6-hydroxy-6a-methyl-1,4,5,6-tetrahydropentalen-2-one
CID 5324062
AG-G-84719
CID 11367120
2,6,6-Trimethyl-1-[3-hydroxy-butan-1-oyl]-cyclohex-2-ene
CID 23456997
3-Hydroxy-1-(7-methylspiro[4.5]deca-6,8-dien-6-yl)butan-1-one
CID 68724806
3-Hydroxy-1-(7-methylspiro[4.5]deca-7,9-dien-6-yl)butan-1-one
CID 68727299
5-hydroxy-4-methyl-6-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]hexan-3-one
CID 117945041
(2r,3s)-2-Allyl-3-hydroxy-2-methylcyclopentanone
CID 11159432
cis-(2R,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclopentan-1-one
CID 13407451
1-[(1R,2R)-2-hydroxy-1-(4-methylpent-3-enyl)cyclohexyl]ethanone
CID 102050999
1-[(1R,2R)-2-hydroxy-1-(3-methylbut-3-enyl)cyclopentyl]ethanone
CID 102051000
1-[(1R,2R)-1-but-3-enyl-2-hydroxycyclopentyl]ethanone
CID 102051003

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3S)-3-hydroxy-2-methyl-2-(3-methylbut-2-enyl)cyclopentan-1-one?
The IUPAC name of cis-(2S,3S)-3-hydroxy-2-methyl-2-(3-methylbut-2-enyl)cyclopentan-1-one (CID 164671578) is cis-(2S,3S)-3-hydroxy-2-methyl-2-(3-methylbut-2-enyl)cyclopentan-1-one.
What is the SMILES notation for cis-(2S,3S)-3-hydroxy-2-methyl-2-(3-methylbut-2-enyl)cyclopentan-1-one?
The canonical SMILES for cis-(2S,3S)-3-hydroxy-2-methyl-2-(3-methylbut-2-enyl)cyclopentan-1-one is CC(C)=CC[C@]1(C)C(=O)CC[C@@H]1O.
What is the InChIKey of cis-(2S,3S)-3-hydroxy-2-methyl-2-(3-methylbut-2-enyl)cyclopentan-1-one?
The InChIKey is FSSMIARIUMQIBF-ONGXEEELSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)6-7-11(3)9(12)4-5-10(11)13/h6,9,12H,4-5,7H2,1-3H3/t9-,11-/m0/s1.
What are the key properties of cis-(2S,3S)-3-hydroxy-2-methyl-2-(3-methylbut-2-enyl)cyclopentan-1-one?
cis-(2S,3S)-3-hydroxy-2-methyl-2-(3-methylbut-2-enyl)cyclopentan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-3-hydroxy-2-methyl-2-(3-methylbut-2-enyl)cyclopentan-1-one is sourced from PubChem (CID 164671578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).