(3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ylidene)methanone

C9H10O2 — CID 134874467

IUPAC(3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ylidene)methanone
SMILESCC1(C)C(=C=O)C2C=CC1O2
InChIInChI=1S/C9H10O2/c1-9(2)6(5-10)7-3-4-8(9)11-7/h3-4,7-8H,1-2H3
InChIKeyUEFMLVBGBOCKDO-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.11
Rot. Bonds

About (3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ylidene)methanone

(3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ylidene)methanone (PubChem CID 134874467) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is (3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ylidene)methanone.

Molecular Properties

Compound Name(3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ylidene)methanone
PubChem CID134874467
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name(3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ylidene)methanone
SMILESCC1(C)C(=C=O)C2C=CC1O2
InChIInChI=1S/C9H10O2/c1-9(2)6(5-10)7-3-4-8(9)11-7/h3-4,7-8H,1-2H3
InChIKeyUEFMLVBGBOCKDO-UHFFFAOYSA-N
XLogP1.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ylidene)methanone?
The IUPAC name of (3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ylidene)methanone (CID 134874467) is (3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ylidene)methanone.
What is the SMILES notation for (3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ylidene)methanone?
The canonical SMILES for (3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ylidene)methanone is CC1(C)C(=C=O)C2C=CC1O2.
What is the InChIKey of (3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ylidene)methanone?
The InChIKey is UEFMLVBGBOCKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-9(2)6(5-10)7-3-4-8(9)11-7/h3-4,7-8H,1-2H3.
What are the key properties of (3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ylidene)methanone?
(3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ylidene)methanone has a molecular weight of 150.18 g/mol, XLogP of 1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ylidene)methanone is sourced from PubChem (CID 134874467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).