(5E)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-5-en-2-one

C15H22O2 — CID 171346100

IUPAC(5E)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-5-en-2-one
SMILESCC(C)=C1C/C=C(\C)CCCC2(C)OC2C1=O
InChIInChI=1S/C15H22O2/c1-10(2)12-8-7-11(3)6-5-9-15(4)14(17-15)13(12)16/h7,14H,5-6,8-9H2,1-4H3/b11-7+
InChIKeyUCBLSCIHQSOMOY-YRNVUSSQSA-N
MW234.34 g/mol
LogP3.57
Rot. Bonds

About (5E)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-5-en-2-one

(5E)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-5-en-2-one (PubChem CID 171346100) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (5E)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-5-en-2-one.

Molecular Properties

Compound Name(5E)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-5-en-2-one
PubChem CID171346100
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(5E)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-5-en-2-one
SMILESCC(C)=C1C/C=C(\C)CCCC2(C)OC2C1=O
InChIInChI=1S/C15H22O2/c1-10(2)12-8-7-11(3)6-5-9-15(4)14(17-15)13(12)16/h7,14H,5-6,8-9H2,1-4H3/b11-7+
InChIKeyUCBLSCIHQSOMOY-YRNVUSSQSA-N
XLogP3.57
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Germacrone 4,5-epoxide
CID 13922652
(1S,10S,E)-6,10-dimethyl-3-(propan-2-ylidene)-11-oxabicyclo[8.1.0]undec-6-en-4-one
CID 11637239
Leptodienone B
CID 25110933
6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one
CID 155522167
Leptodienone A
CID 25110932
[(1S,6S,10E,14R)-6,10,14-trimethyl-2-oxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate
CID 76335689
(1R,6E,10S)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-4-one
CID 163003032
(1R,6Z,10R)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-4-one
CID 90471495
[(1R,6R,10E,14S)-6,10,14-trimethyl-2,9-dioxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate
CID 76310268
(3S,5R,8Z)-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,13-triene-2,12,15-trione
CID 145954845
4,5-Epoxygermacrone
CID 13922654
1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone
CID 162911834

Frequently Asked Questions

What is the IUPAC name of (5E)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-5-en-2-one?
The IUPAC name of (5E)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-5-en-2-one (CID 171346100) is (5E)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-5-en-2-one.
What is the SMILES notation for (5E)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-5-en-2-one?
The canonical SMILES for (5E)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-5-en-2-one is CC(C)=C1C/C=C(\C)CCCC2(C)OC2C1=O.
What is the InChIKey of (5E)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-5-en-2-one?
The InChIKey is UCBLSCIHQSOMOY-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(2)12-8-7-11(3)6-5-9-15(4)14(17-15)13(12)16/h7,14H,5-6,8-9H2,1-4H3/b11-7+.
What are the key properties of (5E)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-5-en-2-one?
(5E)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-5-en-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-5-en-2-one is sourced from PubChem (CID 171346100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).