1-methoxybicyclo[3.2.2]nona-3,6-dien-2-one

C10H12O2 — CID 572732

IUPAC1-methoxybicyclo[3.2.2]nona-3,6-dien-2-one
SMILESCOC12C=CC(C=CC1=O)CC2
InChIInChI=1S/C10H12O2/c1-12-10-6-4-8(5-7-10)2-3-9(10)11/h2-4,6,8H,5,7H2,1H3
InChIKeyYTVKSVDOKMNNIJ-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.48
Rot. Bonds1

About 1-methoxybicyclo[3.2.2]nona-3,6-dien-2-one

1-methoxybicyclo[3.2.2]nona-3,6-dien-2-one (PubChem CID 572732) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 1-methoxybicyclo[3.2.2]nona-3,6-dien-2-one.

Molecular Properties

Compound Name1-methoxybicyclo[3.2.2]nona-3,6-dien-2-one
PubChem CID572732
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name1-methoxybicyclo[3.2.2]nona-3,6-dien-2-one
SMILESCOC12C=CC(C=CC1=O)CC2
InChIInChI=1S/C10H12O2/c1-12-10-6-4-8(5-7-10)2-3-9(10)11/h2-4,6,8H,5,7H2,1H3
InChIKeyYTVKSVDOKMNNIJ-UHFFFAOYSA-N
XLogP1.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxybicyclo[3.2.2]nona-3,6-dien-2-one?
The IUPAC name of 1-methoxybicyclo[3.2.2]nona-3,6-dien-2-one (CID 572732) is 1-methoxybicyclo[3.2.2]nona-3,6-dien-2-one.
What is the SMILES notation for 1-methoxybicyclo[3.2.2]nona-3,6-dien-2-one?
The canonical SMILES for 1-methoxybicyclo[3.2.2]nona-3,6-dien-2-one is COC12C=CC(C=CC1=O)CC2.
What is the InChIKey of 1-methoxybicyclo[3.2.2]nona-3,6-dien-2-one?
The InChIKey is YTVKSVDOKMNNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-12-10-6-4-8(5-7-10)2-3-9(10)11/h2-4,6,8H,5,7H2,1H3.
What are the key properties of 1-methoxybicyclo[3.2.2]nona-3,6-dien-2-one?
1-methoxybicyclo[3.2.2]nona-3,6-dien-2-one has a molecular weight of 164.20 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybicyclo[3.2.2]nona-3,6-dien-2-one is sourced from PubChem (CID 572732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).