1-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one

C12H16O2 — CID 15498280

IUPAC1-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one
SMILESCC[C@H](C)COC12C=CC1C=CC2=O
InChIInChI=1S/C12H16O2/c1-3-9(2)8-14-12-7-6-10(12)4-5-11(12)13/h4-7,9-10H,3,8H2,1-2H3/t9-,10?,12?/m0/s1
InChIKeyBASQRXHJODSWMC-BMQDGWLCSA-N
MW192.26 g/mol
LogP2.11
Rot. Bonds4

About 1-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one

1-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one (PubChem CID 15498280) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one.

Molecular Properties

Compound Name1-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one
PubChem CID15498280
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name1-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one
SMILESCC[C@H](C)COC12C=CC1C=CC2=O
InChIInChI=1S/C12H16O2/c1-3-9(2)8-14-12-7-6-10(12)4-5-11(12)13/h4-7,9-10H,3,8H2,1-2H3/t9-,10?,12?/m0/s1
InChIKeyBASQRXHJODSWMC-BMQDGWLCSA-N
XLogP2.11
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 ≤ 52.11
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

1-Methoxybicyclo(3.2.0)hepta-3,6-dien-2-one
CID 134779
5-Methoxybicyclo[3,2,0)hepta-3,6-diene-2-one
CID 86250274
4-Ethoxy-4-methyl-5-prop-2-enylcyclopent-2-en-1-one
CID 70540569
(E)-5-methyl-5-(3-methylbutoxy)hept-2-en-4-one
CID 89033477
(2R,6R)-6-but-3-enyl-2-propan-2-yl-6-prop-2-enylpyran-3-one
CID 11974423
(2R,6R)-2-propan-2-yl-1-oxaspiro[5.5]undeca-4,9-dien-3-one
CID 11974424
(2R,6R)-2-propan-2-yl-1-oxaspiro[5.6]dodeca-4,8-dien-3-one
CID 11975686
2-Propan-2-yl-6,6-bis(prop-2-enyl)pyran-3-one
CID 11975720
7-Propan-2-yl-6-oxaspiro[4.5]deca-2,9-dien-8-one
CID 11975722
(2-Oxo-1-bicyclo[3.2.0]hepta-3,6-dienyl) acetate
CID 12719135
(1S,5R)-1-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one
CID 12936374
(1R,5S)-1-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one
CID 12936375

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one?
The IUPAC name of 1-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one (CID 15498280) is 1-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one.
What is the SMILES notation for 1-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one?
The canonical SMILES for 1-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one is CC[C@H](C)COC12C=CC1C=CC2=O.
What is the InChIKey of 1-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one?
The InChIKey is BASQRXHJODSWMC-BMQDGWLCSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-9(2)8-14-12-7-6-10(12)4-5-11(12)13/h4-7,9-10H,3,8H2,1-2H3/t9-,10?,12?/m0/s1.
What are the key properties of 1-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one?
1-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one has a molecular weight of 192.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methylbutoxy]bicyclo[3.2.0]hepta-3,6-dien-2-one is sourced from PubChem (CID 15498280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).