1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one

C15H22O2 — CID 71438104

IUPAC1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one
SMILESCC1=CCC(=C(C)C)C(=O)CC2(C)OC2CC1
InChIInChI=1S/C15H22O2/c1-10(2)12-7-5-11(3)6-8-14-15(4,17-14)9-13(12)16/h5,14H,6-9H2,1-4H3
InChIKeyBRHJBHVGLHMQCU-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.57
Rot. Bonds

About 1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one

1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one (PubChem CID 71438104) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one.

Molecular Properties

Compound Name1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one
PubChem CID71438104
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one
SMILESCC1=CCC(=C(C)C)C(=O)CC2(C)OC2CC1
InChIInChI=1S/C15H22O2/c1-10(2)12-7-5-11(3)6-8-14-15(4,17-14)9-13(12)16/h5,14H,6-9H2,1-4H3
InChIKeyBRHJBHVGLHMQCU-UHFFFAOYSA-N
XLogP3.57
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one?
The IUPAC name of 1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one (CID 71438104) is 1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one.
What is the SMILES notation for 1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one?
The canonical SMILES for 1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one is CC1=CCC(=C(C)C)C(=O)CC2(C)OC2CC1.
What is the InChIKey of 1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one?
The InChIKey is BRHJBHVGLHMQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(2)12-7-5-11(3)6-8-14-15(4,17-14)9-13(12)16/h5,14H,6-9H2,1-4H3.
What are the key properties of 1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one?
1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one has a molecular weight of 234.34 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-4-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-3-one is sourced from PubChem (CID 71438104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).