1-(8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)propan-2-one

C10H12O2 — CID 91375958

IUPAC1-(8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)propan-2-one
SMILESCC(=O)CC1=CC2C=CC(C1)O2
InChIInChI=1S/C10H12O2/c1-7(11)4-8-5-9-2-3-10(6-8)12-9/h2-3,5,9-10H,4,6H2,1H3
InChIKeyABJDZVBRMPJESX-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.62
Rot. Bonds2

About 1-(8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)propan-2-one

1-(8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)propan-2-one (PubChem CID 91375958) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 1-(8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)propan-2-one
PubChem CID91375958
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name1-(8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)propan-2-one
SMILESCC(=O)CC1=CC2C=CC(C1)O2
InChIInChI=1S/C10H12O2/c1-7(11)4-8-5-9-2-3-10(6-8)12-9/h2-3,5,9-10H,4,6H2,1H3
InChIKeyABJDZVBRMPJESX-UHFFFAOYSA-N
XLogP1.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.62
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

(7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 102250742
4-(1-Methoxyethyl)cyclohex-3-en-1-one
CID 21546440
1-(3,6-dihydro-2H-pyran-4-yl)propan-2-one
CID 22965745
1-(8-Oxabicyclo[3.2.1]oct-6-en-3-ylidene)propan-2-one
CID 22965750
1-(2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl)propan-2-one
CID 91073624
1-(6-Methoxycyclohexa-1,3-dien-1-yl)propan-2-one
CID 129014697
4-Ethoxycyclohept-2-en-1-one
CID 139985475
4-Methoxycyclohept-2-en-1-one
CID 139985493
(1S,5R,7E)-7-(methoxymethylidene)-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 11217441
4-(Propan-2-yloxymethyl)cyclohex-3-en-1-one
CID 83262177
4-(Ethoxymethyl)cyclohex-3-en-1-one
CID 83262390
1-(2-methyl-3,6-dihydro-2H-pyran-4-yl)but-3-en-1-one
CID 130027771

Frequently Asked Questions

What is the IUPAC name of 1-(8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)propan-2-one?
The IUPAC name of 1-(8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)propan-2-one (CID 91375958) is 1-(8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)propan-2-one.
What is the SMILES notation for 1-(8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)propan-2-one?
The canonical SMILES for 1-(8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)propan-2-one is CC(=O)CC1=CC2C=CC(C1)O2.
What is the InChIKey of 1-(8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)propan-2-one?
The InChIKey is ABJDZVBRMPJESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-7(11)4-8-5-9-2-3-10(6-8)12-9/h2-3,5,9-10H,4,6H2,1H3.
What are the key properties of 1-(8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)propan-2-one?
1-(8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)propan-2-one has a molecular weight of 164.20 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl)propan-2-one is sourced from PubChem (CID 91375958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).