(2S,3R,4S)-3-hydroxy-4-methyl-2-prop-2-enylcyclohexan-1-one

C10H16O2 — CID 134993126

IUPAC(2S,3R,4S)-3-hydroxy-4-methyl-2-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@@H]1C(=O)CC[C@H](C)[C@H]1O
InChIInChI=1S/C10H16O2/c1-3-4-8-9(11)6-5-7(2)10(8)12/h3,7-8,10,12H,1,4-6H2,2H3/t7-,8+,10+/m0/s1
InChIKeyJRQQMXJWDFGLNN-QXFUBDJGSA-N
MW168.24 g/mol
LogP1.54
Rot. Bonds2

About (2S,3R,4S)-3-hydroxy-4-methyl-2-prop-2-enylcyclohexan-1-one

(2S,3R,4S)-3-hydroxy-4-methyl-2-prop-2-enylcyclohexan-1-one (PubChem CID 134993126) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (2S,3R,4S)-3-hydroxy-4-methyl-2-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,3R,4S)-3-hydroxy-4-methyl-2-prop-2-enylcyclohexan-1-one
PubChem CID134993126
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(2S,3R,4S)-3-hydroxy-4-methyl-2-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@@H]1C(=O)CC[C@H](C)[C@H]1O
InChIInChI=1S/C10H16O2/c1-3-4-8-9(11)6-5-7(2)10(8)12/h3,7-8,10,12H,1,4-6H2,2H3/t7-,8+,10+/m0/s1
InChIKeyJRQQMXJWDFGLNN-QXFUBDJGSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3-hydroxy-4-methyl-2-prop-2-enylcyclohexan-1-one?
The IUPAC name of (2S,3R,4S)-3-hydroxy-4-methyl-2-prop-2-enylcyclohexan-1-one (CID 134993126) is (2S,3R,4S)-3-hydroxy-4-methyl-2-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for (2S,3R,4S)-3-hydroxy-4-methyl-2-prop-2-enylcyclohexan-1-one?
The canonical SMILES for (2S,3R,4S)-3-hydroxy-4-methyl-2-prop-2-enylcyclohexan-1-one is C=CC[C@@H]1C(=O)CC[C@H](C)[C@H]1O.
What is the InChIKey of (2S,3R,4S)-3-hydroxy-4-methyl-2-prop-2-enylcyclohexan-1-one?
The InChIKey is JRQQMXJWDFGLNN-QXFUBDJGSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-4-8-9(11)6-5-7(2)10(8)12/h3,7-8,10,12H,1,4-6H2,2H3/t7-,8+,10+/m0/s1.
What are the key properties of (2S,3R,4S)-3-hydroxy-4-methyl-2-prop-2-enylcyclohexan-1-one?
(2S,3R,4S)-3-hydroxy-4-methyl-2-prop-2-enylcyclohexan-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3-hydroxy-4-methyl-2-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 134993126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).