1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one

C9H10O2 — CID 140997049

IUPAC1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one
SMILESCCC(=O)C12C=CC=CC1O2
InChIInChI=1S/C9H10O2/c1-2-7(10)9-6-4-3-5-8(9)11-9/h3-6,8H,2H2,1H3
InChIKeyHCPUERPLUDAUST-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.23
Rot. Bonds2

About 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one

1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one (PubChem CID 140997049) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one
PubChem CID140997049
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one
SMILESCCC(=O)C12C=CC=CC1O2
InChIInChI=1S/C9H10O2/c1-2-7(10)9-6-4-3-5-8(9)11-9/h3-6,8H,2H2,1H3
InChIKeyHCPUERPLUDAUST-UHFFFAOYSA-N
XLogP1.23
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(7-Oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethan-1-one
CID 71416055
1,4,4-Trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-one
CID 12596066
6,8-Dimethyl-5-prop-2-enyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 16112349
1,2-Epoxyisopropyl benzaldehyde
CID 129868716
2,2,2-Trifluoro-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone
CID 162535764
1,3-Dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
CID 71370339
1-(7-Oxabicyclo[4.1.0]hept-3-en-1-yl)propan-1-one
CID 21558866
1-(1,6-Diethoxycyclohexa-2,4-dien-1-yl)ethanone
CID 69821775
1-(7-Oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)undecan-1-one
CID 88164329
2,2,6-Trimethyl-7-oxabicyclo[4.1.0]hept-4-ene-1-carbaldehyde
CID 130215717
3-Methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 139775745
1-(1-Hexan-3-yloxycyclohexa-2,4-dien-1-yl)ethanone
CID 140325079

Frequently Asked Questions

What is the IUPAC name of 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one?
The IUPAC name of 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one (CID 140997049) is 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one.
What is the SMILES notation for 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one?
The canonical SMILES for 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one is CCC(=O)C12C=CC=CC1O2.
What is the InChIKey of 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one?
The InChIKey is HCPUERPLUDAUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-2-7(10)9-6-4-3-5-8(9)11-9/h3-6,8H,2H2,1H3.
What are the key properties of 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one?
1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one has a molecular weight of 150.18 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one is sourced from PubChem (CID 140997049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).