(3S)-4-methylidene-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one

C15H22O2 — CID 165368735

IUPAC(3S)-4-methylidene-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one
SMILESC=C1CCC(=O)C[C@@H]1C1(C)OC1CC=C(C)C
InChIInChI=1S/C15H22O2/c1-10(2)5-8-14-15(4,17-14)13-9-12(16)7-6-11(13)3/h5,13-14H,3,6-9H2,1-2,4H3/t13-,14?,15?/m0/s1
InChIKeySRMVXSMAPQIPBH-NFOMZHRRSA-N
MW234.34 g/mol
LogP3.43
Rot. Bonds3

About (3S)-4-methylidene-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one

(3S)-4-methylidene-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one (PubChem CID 165368735) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3S)-4-methylidene-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(3S)-4-methylidene-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one
PubChem CID165368735
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3S)-4-methylidene-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one
SMILESC=C1CCC(=O)C[C@@H]1C1(C)OC1CC=C(C)C
InChIInChI=1S/C15H22O2/c1-10(2)5-8-14-15(4,17-14)13-9-12(16)7-6-11(13)3/h5,13-14H,3,6-9H2,1-2,4H3/t13-,14?,15?/m0/s1
InChIKeySRMVXSMAPQIPBH-NFOMZHRRSA-N
XLogP3.43
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-methylidene-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one?
The IUPAC name of (3S)-4-methylidene-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one (CID 165368735) is (3S)-4-methylidene-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one.
What is the SMILES notation for (3S)-4-methylidene-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one?
The canonical SMILES for (3S)-4-methylidene-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one is C=C1CCC(=O)C[C@@H]1C1(C)OC1CC=C(C)C.
What is the InChIKey of (3S)-4-methylidene-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one?
The InChIKey is SRMVXSMAPQIPBH-NFOMZHRRSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(2)5-8-14-15(4,17-14)13-9-12(16)7-6-11(13)3/h5,13-14H,3,6-9H2,1-2,4H3/t13-,14?,15?/m0/s1.
What are the key properties of (3S)-4-methylidene-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one?
(3S)-4-methylidene-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methylidene-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one is sourced from PubChem (CID 165368735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).