1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C12H16O2 — CID 85255582

IUPAC1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=CCCC12CC(=O)CC(C=C1C)O2
InChIInChI=1S/C12H16O2/c1-3-4-5-12-8-10(13)7-11(14-12)6-9(12)2/h3,6,11H,1,4-5,7-8H2,2H3
InChIKeyOROGYPATZJWNSM-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.40
Rot. Bonds3

About 1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 85255582) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID85255582
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC=CCCC12CC(=O)CC(C=C1C)O2
InChIInChI=1S/C12H16O2/c1-3-4-5-12-8-10(13)7-11(14-12)6-9(12)2/h3,6,11H,1,4-5,7-8H2,2H3
InChIKeyOROGYPATZJWNSM-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-but-3-enyl-7-ethenyl-3,5-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 135022639
cis-(3S,4R)-3-but-3-enyl-3-methyl-4-propan-2-ylcyclopentan-1-one
CID 102312000
3,3-dimethyl-5-prop-2-enylcyclohexan-1-one
CID 130030499
8-but-3-enyl-7,7-dimethyltricyclo[4.2.1.03,8]nonan-4-one
CID 101134923
(4S)-4-but-3-enyl-4-methyl-1,3-dioxolan-2-one
CID 11829682
3-but-3-enyl-3,6-dimethyl-1-benzofuran-2-one
CID 15409695
cis-(2R,3R)-2-but-3-enyl-2-methyl-3-propan-2-ylcyclopentan-1-one
CID 11424115
(1R,4S,5S,6R)-6-but-3-enyl-1,5-dimethyl-4-prop-1-en-2-yl-5-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 11403094
trans-(3R,5R)-3,5-bis(ethenyl)-4,4-dimethylcyclohexan-1-one
CID 11513853
1-(3-but-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one
CID 10821734
2-but-3-enyl-3-hydroxy-2-methylcyclopentan-1-one
CID 85299271
(4S,5R)-3,4,5-trimethyl-4-[(Z)-5-trimethylsilylpent-3-enyl]cyclohex-2-en-1-one
CID 11380431

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 85255582) is 1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C=CCCC12CC(=O)CC(C=C1C)O2.
What is the InChIKey of 1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is OROGYPATZJWNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-4-5-12-8-10(13)7-11(14-12)6-9(12)2/h3,6,11H,1,4-5,7-8H2,2H3.
What are the key properties of 1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 192.26 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 85255582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).