(5S)-6-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-one

C14H22O2 — CID 134865674

IUPAC(5S)-6-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
SMILESC=C(C)[C@@H](O)C1C(=O)C(C)=CC[C@H]1C(C)C
InChIInChI=1S/C14H22O2/c1-8(2)11-7-6-10(5)14(16)12(11)13(15)9(3)4/h6,8,11-13,15H,3,7H2,1-2,4-5H3/t11-,12?,13+/m0/s1
InChIKeyVZOAVGZRDRBWKY-IAMFDIQRSA-N
MW222.33 g/mol
LogP2.73
Rot. Bonds3

About (5S)-6-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-one

(5S)-6-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-one (PubChem CID 134865674) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (5S)-6-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-6-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
PubChem CID134865674
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(5S)-6-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
SMILESC=C(C)[C@@H](O)C1C(=O)C(C)=CC[C@H]1C(C)C
InChIInChI=1S/C14H22O2/c1-8(2)11-7-6-10(5)14(16)12(11)13(15)9(3)4/h6,8,11-13,15H,3,7H2,1-2,4-5H3/t11-,12?,13+/m0/s1
InChIKeyVZOAVGZRDRBWKY-IAMFDIQRSA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.73
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

trans-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429209
cis-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429208
5-Hydroxy-p-menth-6-en-2-one
CID 14106048
Litseaverticillol A
CID 6473812
Litseaverticillol B
CID 6478025
Litseaverticillol C
CID 6478026
Litseaverticillol H
CID 6478030
Sipharienolone
CID 5473196
(3S,4S)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde
CID 9989621
(3R,4E,6R,7S)-3,6-dihydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-4-en-1-one
CID 11368769
2-Cyclohexen-1-one, 4-hydroxy-2-methyl-5-(1-methylethyl)-, (4R,5S)-rel-
CID 44234541
2-Cyclohexen-1-one, 6-hydroxy-2-methyl-5-(1-methylethyl)-
CID 72993385

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-one?
The IUPAC name of (5S)-6-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-one (CID 134865674) is (5S)-6-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-6-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-6-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-one is C=C(C)[C@@H](O)C1C(=O)C(C)=CC[C@H]1C(C)C.
What is the InChIKey of (5S)-6-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-one?
The InChIKey is VZOAVGZRDRBWKY-IAMFDIQRSA-N. The full InChI is InChI=1S/C14H22O2/c1-8(2)11-7-6-10(5)14(16)12(11)13(15)9(3)4/h6,8,11-13,15H,3,7H2,1-2,4-5H3/t11-,12?,13+/m0/s1.
What are the key properties of (5S)-6-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-one?
(5S)-6-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[(1S)-1-hydroxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 134865674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).