4,7,7-trimethyl-3-oxabicyclo[4.1.0]hept-4-en-2-one

C9H12O2 — CID 13228609

IUPAC4,7,7-trimethyl-3-oxabicyclo[4.1.0]hept-4-en-2-one
SMILESCC1=CC2C(C(=O)O1)C2(C)C
InChIInChI=1S/C9H12O2/c1-5-4-6-7(8(10)11-5)9(6,2)3/h4,6-7H,1-3H3
InChIKeyWHUFACPDKQXVMW-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.72
Rot. Bonds

About 4,7,7-trimethyl-3-oxabicyclo[4.1.0]hept-4-en-2-one

4,7,7-trimethyl-3-oxabicyclo[4.1.0]hept-4-en-2-one (PubChem CID 13228609) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-oxabicyclo[4.1.0]hept-4-en-2-one.

Molecular Properties

Compound Name4,7,7-trimethyl-3-oxabicyclo[4.1.0]hept-4-en-2-one
PubChem CID13228609
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name4,7,7-trimethyl-3-oxabicyclo[4.1.0]hept-4-en-2-one
SMILESCC1=CC2C(C(=O)O1)C2(C)C
InChIInChI=1S/C9H12O2/c1-5-4-6-7(8(10)11-5)9(6,2)3/h4,6-7H,1-3H3
InChIKeyWHUFACPDKQXVMW-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-3-oxabicyclo[4.1.0]hept-4-en-2-one?
The IUPAC name of 4,7,7-trimethyl-3-oxabicyclo[4.1.0]hept-4-en-2-one (CID 13228609) is 4,7,7-trimethyl-3-oxabicyclo[4.1.0]hept-4-en-2-one.
What is the SMILES notation for 4,7,7-trimethyl-3-oxabicyclo[4.1.0]hept-4-en-2-one?
The canonical SMILES for 4,7,7-trimethyl-3-oxabicyclo[4.1.0]hept-4-en-2-one is CC1=CC2C(C(=O)O1)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-3-oxabicyclo[4.1.0]hept-4-en-2-one?
The InChIKey is WHUFACPDKQXVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-5-4-6-7(8(10)11-5)9(6,2)3/h4,6-7H,1-3H3.
What are the key properties of 4,7,7-trimethyl-3-oxabicyclo[4.1.0]hept-4-en-2-one?
4,7,7-trimethyl-3-oxabicyclo[4.1.0]hept-4-en-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-3-oxabicyclo[4.1.0]hept-4-en-2-one is sourced from PubChem (CID 13228609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).