1-(3-methoxycyclohexyl)prop-2-en-1-one

C10H16O2 — CID 89089169

IUPAC1-(3-methoxycyclohexyl)prop-2-en-1-one
SMILESC=CC(=O)C1CCCC(OC)C1
InChIInChI=1S/C10H16O2/c1-3-10(11)8-5-4-6-9(7-8)12-2/h3,8-9H,1,4-7H2,2H3
InChIKeyMALSKNXIKDEFRQ-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds3

About 1-(3-methoxycyclohexyl)prop-2-en-1-one

1-(3-methoxycyclohexyl)prop-2-en-1-one (PubChem CID 89089169) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(3-methoxycyclohexyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-methoxycyclohexyl)prop-2-en-1-one
PubChem CID89089169
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-(3-methoxycyclohexyl)prop-2-en-1-one
SMILESC=CC(=O)C1CCCC(OC)C1
InChIInChI=1S/C10H16O2/c1-3-10(11)8-5-4-6-9(7-8)12-2/h3,8-9H,1,4-7H2,2H3
InChIKeyMALSKNXIKDEFRQ-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxycyclohexyl)prop-2-en-1-one?
The IUPAC name of 1-(3-methoxycyclohexyl)prop-2-en-1-one (CID 89089169) is 1-(3-methoxycyclohexyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-methoxycyclohexyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-methoxycyclohexyl)prop-2-en-1-one is C=CC(=O)C1CCCC(OC)C1.
What is the InChIKey of 1-(3-methoxycyclohexyl)prop-2-en-1-one?
The InChIKey is MALSKNXIKDEFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-10(11)8-5-4-6-9(7-8)12-2/h3,8-9H,1,4-7H2,2H3.
What are the key properties of 1-(3-methoxycyclohexyl)prop-2-en-1-one?
1-(3-methoxycyclohexyl)prop-2-en-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-(3-methoxycyclohexyl)prop-2-en-1-one is sourced from PubChem (CID 89089169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).