1-(2-methoxycyclohex-3-en-1-yl)propan-1-one

C10H16O2 — CID 76582081

IUPAC1-(2-methoxycyclohex-3-en-1-yl)propan-1-one
SMILESCCC(=O)C1CCC=CC1OC
InChIInChI=1S/C10H16O2/c1-3-9(11)8-6-4-5-7-10(8)12-2/h5,7-8,10H,3-4,6H2,1-2H3
InChIKeyKJBSFEKQRHZOJK-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds3

About 1-(2-methoxycyclohex-3-en-1-yl)propan-1-one

1-(2-methoxycyclohex-3-en-1-yl)propan-1-one (PubChem CID 76582081) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(2-methoxycyclohex-3-en-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-methoxycyclohex-3-en-1-yl)propan-1-one
PubChem CID76582081
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-(2-methoxycyclohex-3-en-1-yl)propan-1-one
SMILESCCC(=O)C1CCC=CC1OC
InChIInChI=1S/C10H16O2/c1-3-9(11)8-6-4-5-7-10(8)12-2/h5,7-8,10H,3-4,6H2,1-2H3
InChIKeyKJBSFEKQRHZOJK-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.95
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-(2-methoxycyclohex-3-en-1-yl)propan-1-one?
The IUPAC name of 1-(2-methoxycyclohex-3-en-1-yl)propan-1-one (CID 76582081) is 1-(2-methoxycyclohex-3-en-1-yl)propan-1-one.
What is the SMILES notation for 1-(2-methoxycyclohex-3-en-1-yl)propan-1-one?
The canonical SMILES for 1-(2-methoxycyclohex-3-en-1-yl)propan-1-one is CCC(=O)C1CCC=CC1OC.
What is the InChIKey of 1-(2-methoxycyclohex-3-en-1-yl)propan-1-one?
The InChIKey is KJBSFEKQRHZOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-9(11)8-6-4-5-7-10(8)12-2/h5,7-8,10H,3-4,6H2,1-2H3.
What are the key properties of 1-(2-methoxycyclohex-3-en-1-yl)propan-1-one?
1-(2-methoxycyclohex-3-en-1-yl)propan-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxycyclohex-3-en-1-yl)propan-1-one is sourced from PubChem (CID 76582081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).