1-methoxy-4-propan-2-ylbicyclo[3.2.0]hepta-3,6-dien-2-one

C11H14O2 — CID 130028677

IUPAC1-methoxy-4-propan-2-ylbicyclo[3.2.0]hepta-3,6-dien-2-one
SMILESCOC12C=CC1C(C(C)C)=CC2=O
InChIInChI=1S/C11H14O2/c1-7(2)8-6-10(12)11(13-3)5-4-9(8)11/h4-7,9H,1-3H3
InChIKeyZTRPRXMHUAFXML-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.72
Rot. Bonds2

About 1-methoxy-4-propan-2-ylbicyclo[3.2.0]hepta-3,6-dien-2-one

1-methoxy-4-propan-2-ylbicyclo[3.2.0]hepta-3,6-dien-2-one (PubChem CID 130028677) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-methoxy-4-propan-2-ylbicyclo[3.2.0]hepta-3,6-dien-2-one.

Molecular Properties

Compound Name1-methoxy-4-propan-2-ylbicyclo[3.2.0]hepta-3,6-dien-2-one
PubChem CID130028677
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name1-methoxy-4-propan-2-ylbicyclo[3.2.0]hepta-3,6-dien-2-one
SMILESCOC12C=CC1C(C(C)C)=CC2=O
InChIInChI=1S/C11H14O2/c1-7(2)8-6-10(12)11(13-3)5-4-9(8)11/h4-7,9H,1-3H3
InChIKeyZTRPRXMHUAFXML-UHFFFAOYSA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.72
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
3-Butyl-4-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10082847
4-Methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 11819638
Bicyclo[3.2.2]nona-3,6-dien-2-one, 1-methoxy-
CID 572732
1-Methoxy-4-methylbicyclo(3.2.2)nona-3,6-dien-2-one
CID 101320307
(1R,5R)-1-methoxybicyclo[3.2.2]nona-3,6-dien-2-one
CID 130906183
(1S,5R)-1-methoxybicyclo[3.2.0]hept-3-en-2-one
CID 10997098
(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
1-Methoxy-7-methylbicyclo[4.2.1]nona-3,7-dien-2-one
CID 13572586
(4S)-4-methoxy-4-methyl-2-(5-methylhex-5-en-2-yl)cyclobut-2-en-1-one
CID 15653878
2-Tert-butyl-4-methoxy-4-propan-2-ylcyclobut-2-en-1-one
CID 85677510

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-propan-2-ylbicyclo[3.2.0]hepta-3,6-dien-2-one?
The IUPAC name of 1-methoxy-4-propan-2-ylbicyclo[3.2.0]hepta-3,6-dien-2-one (CID 130028677) is 1-methoxy-4-propan-2-ylbicyclo[3.2.0]hepta-3,6-dien-2-one.
What is the SMILES notation for 1-methoxy-4-propan-2-ylbicyclo[3.2.0]hepta-3,6-dien-2-one?
The canonical SMILES for 1-methoxy-4-propan-2-ylbicyclo[3.2.0]hepta-3,6-dien-2-one is COC12C=CC1C(C(C)C)=CC2=O.
What is the InChIKey of 1-methoxy-4-propan-2-ylbicyclo[3.2.0]hepta-3,6-dien-2-one?
The InChIKey is ZTRPRXMHUAFXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-7(2)8-6-10(12)11(13-3)5-4-9(8)11/h4-7,9H,1-3H3.
What are the key properties of 1-methoxy-4-propan-2-ylbicyclo[3.2.0]hepta-3,6-dien-2-one?
1-methoxy-4-propan-2-ylbicyclo[3.2.0]hepta-3,6-dien-2-one has a molecular weight of 178.23 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-propan-2-ylbicyclo[3.2.0]hepta-3,6-dien-2-one is sourced from PubChem (CID 130028677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).