(6S)-6-(cyclohexylidenemethyl)-3,3-dimethyloxan-2-one

C14H22O2 — CID 122378132

IUPAC(6S)-6-(cyclohexylidenemethyl)-3,3-dimethyloxan-2-one
SMILESCC1(C)CC[C@@H](C=C2CCCCC2)OC1=O
InChIInChI=1S/C14H22O2/c1-14(2)9-8-12(16-13(14)15)10-11-6-4-3-5-7-11/h10,12H,3-9H2,1-2H3/t12-/m0/s1
InChIKeyZPXRVUZKQLBYPU-LBPRGKRZSA-N
MW222.33 g/mol
LogP3.61
Rot. Bonds1

About (6S)-6-(cyclohexylidenemethyl)-3,3-dimethyloxan-2-one

(6S)-6-(cyclohexylidenemethyl)-3,3-dimethyloxan-2-one (PubChem CID 122378132) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (6S)-6-(cyclohexylidenemethyl)-3,3-dimethyloxan-2-one.

Molecular Properties

Compound Name(6S)-6-(cyclohexylidenemethyl)-3,3-dimethyloxan-2-one
PubChem CID122378132
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(6S)-6-(cyclohexylidenemethyl)-3,3-dimethyloxan-2-one
SMILESCC1(C)CC[C@@H](C=C2CCCCC2)OC1=O
InChIInChI=1S/C14H22O2/c1-14(2)9-8-12(16-13(14)15)10-11-6-4-3-5-7-11/h10,12H,3-9H2,1-2H3/t12-/m0/s1
InChIKeyZPXRVUZKQLBYPU-LBPRGKRZSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.61
H-Bond Donors ≤ 50
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 (6S)-6-(cyclohexylidenemethyl)-3,3-dimethyloxan-2-one?
The IUPAC name of (6S)-6-(cyclohexylidenemethyl)-3,3-dimethyloxan-2-one (CID 122378132) is (6S)-6-(cyclohexylidenemethyl)-3,3-dimethyloxan-2-one.
What is the SMILES notation for (6S)-6-(cyclohexylidenemethyl)-3,3-dimethyloxan-2-one?
The canonical SMILES for (6S)-6-(cyclohexylidenemethyl)-3,3-dimethyloxan-2-one is CC1(C)CC[C@@H](C=C2CCCCC2)OC1=O.
What is the InChIKey of (6S)-6-(cyclohexylidenemethyl)-3,3-dimethyloxan-2-one?
The InChIKey is ZPXRVUZKQLBYPU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22O2/c1-14(2)9-8-12(16-13(14)15)10-11-6-4-3-5-7-11/h10,12H,3-9H2,1-2H3/t12-/m0/s1.
What are the key properties of (6S)-6-(cyclohexylidenemethyl)-3,3-dimethyloxan-2-one?
(6S)-6-(cyclohexylidenemethyl)-3,3-dimethyloxan-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(cyclohexylidenemethyl)-3,3-dimethyloxan-2-one is sourced from PubChem (CID 122378132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).