4-methyl-2-oxabicyclo[3.3.1]non-6-en-3-one

C9H12O2 — CID 58241329

IUPAC4-methyl-2-oxabicyclo[3.3.1]non-6-en-3-one
SMILESCC1C(=O)OC2CC=CC1C2
InChIInChI=1S/C9H12O2/c1-6-7-3-2-4-8(5-7)11-9(6)10/h2-3,6-8H,4-5H2,1H3
InChIKeyOXZBPPAFNVKPNX-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.51
Rot. Bonds

About 4-methyl-2-oxabicyclo[3.3.1]non-6-en-3-one

4-methyl-2-oxabicyclo[3.3.1]non-6-en-3-one (PubChem CID 58241329) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 4-methyl-2-oxabicyclo[3.3.1]non-6-en-3-one.

Molecular Properties

Compound Name4-methyl-2-oxabicyclo[3.3.1]non-6-en-3-one
PubChem CID58241329
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name4-methyl-2-oxabicyclo[3.3.1]non-6-en-3-one
SMILESCC1C(=O)OC2CC=CC1C2
InChIInChI=1S/C9H12O2/c1-6-7-3-2-4-8(5-7)11-9(6)10/h2-3,6-8H,4-5H2,1H3
InChIKeyOXZBPPAFNVKPNX-UHFFFAOYSA-N
XLogP1.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-cyclohex-2-en-1-ylpropanoate
CID 13096505
(4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-pent-4-enyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
CID 9994307
(4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(Z)-pent-3-enyl]-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
CID 163017165
3,4,4a,5,6,8a-Hexahydrochromen-2-one
CID 12633607
2-Oxabicyclo[3.3.1]non-6-ene-3,4-dione
CID 14356203
(4aS,8aR)-3,4,4a,5,6,8a-hexahydrochromen-2-one
CID 70608789
(4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(E)-4-methylpent-2-enyl]-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
CID 11243585
4,8-Dimethyl-2-oxabicyclo[3.3.1]non-7-en-3-one
CID 72819433
7,8-Dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 85312133
11-Oxatricyclo[8.2.2.02,9]tetradec-13-en-12-one
CID 135055117
2-[(2R,4S)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]acetaldehyde
CID 138967226
(3R,5R)-6-(but-3-en-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-one
CID 154731534

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxabicyclo[3.3.1]non-6-en-3-one?
The IUPAC name of 4-methyl-2-oxabicyclo[3.3.1]non-6-en-3-one (CID 58241329) is 4-methyl-2-oxabicyclo[3.3.1]non-6-en-3-one.
What is the SMILES notation for 4-methyl-2-oxabicyclo[3.3.1]non-6-en-3-one?
The canonical SMILES for 4-methyl-2-oxabicyclo[3.3.1]non-6-en-3-one is CC1C(=O)OC2CC=CC1C2.
What is the InChIKey of 4-methyl-2-oxabicyclo[3.3.1]non-6-en-3-one?
The InChIKey is OXZBPPAFNVKPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-7-3-2-4-8(5-7)11-9(6)10/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 4-methyl-2-oxabicyclo[3.3.1]non-6-en-3-one?
4-methyl-2-oxabicyclo[3.3.1]non-6-en-3-one has a molecular weight of 152.19 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxabicyclo[3.3.1]non-6-en-3-one is sourced from PubChem (CID 58241329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).