7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one

C12H16O2 — CID 101012189

IUPAC7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one
SMILESCC[C@H](C)COC1=CC2C=CC(=O)C12
InChIInChI=1S/C12H16O2/c1-3-8(2)7-14-11-6-9-4-5-10(13)12(9)11/h4-6,8-9,12H,3,7H2,1-2H3/t8-,9?,12?/m0/s1
InChIKeyWMJHNKGDFMZTQA-QTZUAFFRSA-N
MW192.26 g/mol
LogP2.32
Rot. Bonds4

About 7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one

7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one (PubChem CID 101012189) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one.

Molecular Properties

Compound Name7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one
PubChem CID101012189
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one
SMILESCC[C@H](C)COC1=CC2C=CC(=O)C12
InChIInChI=1S/C12H16O2/c1-3-8(2)7-14-11-6-9-4-5-10(13)12(9)11/h4-6,8-9,12H,3,7H2,1-2H3/t8-,9?,12?/m0/s1
InChIKeyWMJHNKGDFMZTQA-QTZUAFFRSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one?
The IUPAC name of 7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one (CID 101012189) is 7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one.
What is the SMILES notation for 7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one?
The canonical SMILES for 7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one is CC[C@H](C)COC1=CC2C=CC(=O)C12.
What is the InChIKey of 7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one?
The InChIKey is WMJHNKGDFMZTQA-QTZUAFFRSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-8(2)7-14-11-6-9-4-5-10(13)12(9)11/h4-6,8-9,12H,3,7H2,1-2H3/t8-,9?,12?/m0/s1.
What are the key properties of 7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one?
7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one has a molecular weight of 192.26 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one is sourced from PubChem (CID 101012189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).