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

C10H14O2 — CID 14379179

IUPAC(4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)[C@H]1CC(=O)C(C)=C[C@@H]1O
InChIInChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4,8,10,12H,1,5H2,2-3H3/t8-,10+/m1/s1
InChIKeyIQBZOAYOGMNFPL-SCZZXKLOSA-N
MW166.22 g/mol
LogP1.46
Rot. Bonds1

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

(4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 14379179) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID14379179
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)[C@H]1CC(=O)C(C)=C[C@@H]1O
InChIInChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4,8,10,12H,1,5H2,2-3H3/t8-,10+/m1/s1
InChIKeyIQBZOAYOGMNFPL-SCZZXKLOSA-N
XLogP1.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.46
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
Desoxo-Narchinol A
CID 56835056
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
3-Hydroxy-p-mentha-1,8-dien-7-al
CID 85247137
Phorbin A
CID 71578201
Litseaverticillol A
CID 6473812
Litseaverticillol B
CID 6478025
Litseaverticillol C
CID 6478026
Litseaverticillol H
CID 6478030

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of (4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 14379179) is (4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)[C@H]1CC(=O)C(C)=C[C@@H]1O.
What is the InChIKey of (4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is IQBZOAYOGMNFPL-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4,8,10,12H,1,5H2,2-3H3/t8-,10+/m1/s1.
What are the key properties of (4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
(4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 14379179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).