(4R,5S)-4-hydroxy-5-prop-2-enylcyclohex-2-en-1-one

C9H12O2 — CID 10749373

IUPAC(4R,5S)-4-hydroxy-5-prop-2-enylcyclohex-2-en-1-one
SMILESC=CC[C@H]1CC(=O)C=C[C@@H]1O
InChIInChI=1S/C9H12O2/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-5,7,9,11H,1,3,6H2/t7-,9-/m0/s1
InChIKeyZOHBURLCRXPWDY-CBAPKCEASA-N
MW152.19 g/mol
LogP1.07
Rot. Bonds2

About (4R,5S)-4-hydroxy-5-prop-2-enylcyclohex-2-en-1-one

(4R,5S)-4-hydroxy-5-prop-2-enylcyclohex-2-en-1-one (PubChem CID 10749373) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (4R,5S)-4-hydroxy-5-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-4-hydroxy-5-prop-2-enylcyclohex-2-en-1-one
PubChem CID10749373
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(4R,5S)-4-hydroxy-5-prop-2-enylcyclohex-2-en-1-one
SMILESC=CC[C@H]1CC(=O)C=C[C@@H]1O
InChIInChI=1S/C9H12O2/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-5,7,9,11H,1,3,6H2/t7-,9-/m0/s1
InChIKeyZOHBURLCRXPWDY-CBAPKCEASA-N
XLogP1.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.07
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

4-Hydroxy-3,5,5-Trimethylcyclohex-2-Enone
CID 566734
trans-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429209
Comosone A
CID 52952530
cis-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429208
5-Hydroxy-p-menth-6-en-2-one
CID 14106048
Ampelomin A
CID 25243398
2-Cyclohexen-1-one, 4-hydroxy-2-methyl-5-(1-methylethyl)-, (4R,5S)-rel-
CID 44234541
4-Hydroxy-2-cyclohexenone
CID 558502
(4R,5R)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
CID 15939501
5-Hydroxy-p-mentha-6,8-dien-2-one
CID 14379178
2-Cyclohexen-1-one, 4-hydroxy-3-methyl-6-(1-methylethyl)-, trans-
CID 22215384
4-Hydroxy-6-isopropyl-3-methyl-2-cyclohexen-1-one
CID 91701091

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-hydroxy-5-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of (4R,5S)-4-hydroxy-5-prop-2-enylcyclohex-2-en-1-one (CID 10749373) is (4R,5S)-4-hydroxy-5-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,5S)-4-hydroxy-5-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for (4R,5S)-4-hydroxy-5-prop-2-enylcyclohex-2-en-1-one is C=CC[C@H]1CC(=O)C=C[C@@H]1O.
What is the InChIKey of (4R,5S)-4-hydroxy-5-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is ZOHBURLCRXPWDY-CBAPKCEASA-N. The full InChI is InChI=1S/C9H12O2/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-5,7,9,11H,1,3,6H2/t7-,9-/m0/s1.
What are the key properties of (4R,5S)-4-hydroxy-5-prop-2-enylcyclohex-2-en-1-one?
(4R,5S)-4-hydroxy-5-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 152.19 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-hydroxy-5-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 10749373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).