(2R,3S,5R)-3-ethenyl-2-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

C13H20O2 — CID 138981514

IUPAC(2R,3S,5R)-3-ethenyl-2-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C[C@@H]1C[C@@H](C(=C)C)CC(=O)[C@@]1(C)CO
InChIInChI=1S/C13H20O2/c1-5-11-6-10(9(2)3)7-12(15)13(11,4)8-14/h5,10-11,14H,1-2,6-8H2,3-4H3/t10-,11-,13+/m1/s1
InChIKeyNZXIXZVDQDBQAS-WZRBSPASSA-N
MW208.30 g/mol
LogP2.34
Rot. Bonds3

About (2R,3S,5R)-3-ethenyl-2-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

(2R,3S,5R)-3-ethenyl-2-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 138981514) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (2R,3S,5R)-3-ethenyl-2-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,5R)-3-ethenyl-2-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID138981514
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(2R,3S,5R)-3-ethenyl-2-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C[C@@H]1C[C@@H](C(=C)C)CC(=O)[C@@]1(C)CO
InChIInChI=1S/C13H20O2/c1-5-11-6-10(9(2)3)7-12(15)13(11,4)8-14/h5,10-11,14H,1-2,6-8H2,3-4H3/t10-,11-,13+/m1/s1
InChIKeyNZXIXZVDQDBQAS-WZRBSPASSA-N
XLogP2.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.34
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 (2R,3S,5R)-3-ethenyl-2-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of (2R,3S,5R)-3-ethenyl-2-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (CID 138981514) is (2R,3S,5R)-3-ethenyl-2-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for (2R,3S,5R)-3-ethenyl-2-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for (2R,3S,5R)-3-ethenyl-2-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is C=C[C@@H]1C[C@@H](C(=C)C)CC(=O)[C@@]1(C)CO.
What is the InChIKey of (2R,3S,5R)-3-ethenyl-2-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is NZXIXZVDQDBQAS-WZRBSPASSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-11-6-10(9(2)3)7-12(15)13(11,4)8-14/h5,10-11,14H,1-2,6-8H2,3-4H3/t10-,11-,13+/m1/s1.
What are the key properties of (2R,3S,5R)-3-ethenyl-2-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
(2R,3S,5R)-3-ethenyl-2-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-3-ethenyl-2-(hydroxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 138981514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).