4-(1-methoxycyclohexyl)oxycyclohex-2-en-1-one

C13H20O3 — CID 10966158

IUPAC4-(1-methoxycyclohexyl)oxycyclohex-2-en-1-one
SMILESCOC1(OC2C=CC(=O)CC2)CCCCC1
InChIInChI=1S/C13H20O3/c1-15-13(9-3-2-4-10-13)16-12-7-5-11(14)6-8-12/h5,7,12H,2-4,6,8-10H2,1H3
InChIKeyUKYJLQSJYSCLFI-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.60
Rot. Bonds3

About 4-(1-methoxycyclohexyl)oxycyclohex-2-en-1-one

4-(1-methoxycyclohexyl)oxycyclohex-2-en-1-one (PubChem CID 10966158) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-(1-methoxycyclohexyl)oxycyclohex-2-en-1-one.

Molecular Properties

Compound Name4-(1-methoxycyclohexyl)oxycyclohex-2-en-1-one
PubChem CID10966158
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name4-(1-methoxycyclohexyl)oxycyclohex-2-en-1-one
SMILESCOC1(OC2C=CC(=O)CC2)CCCCC1
InChIInChI=1S/C13H20O3/c1-15-13(9-3-2-4-10-13)16-12-7-5-11(14)6-8-12/h5,7,12H,2-4,6,8-10H2,1H3
InChIKeyUKYJLQSJYSCLFI-UHFFFAOYSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxycyclohexyl)oxycyclohex-2-en-1-one?
The IUPAC name of 4-(1-methoxycyclohexyl)oxycyclohex-2-en-1-one (CID 10966158) is 4-(1-methoxycyclohexyl)oxycyclohex-2-en-1-one.
What is the SMILES notation for 4-(1-methoxycyclohexyl)oxycyclohex-2-en-1-one?
The canonical SMILES for 4-(1-methoxycyclohexyl)oxycyclohex-2-en-1-one is COC1(OC2C=CC(=O)CC2)CCCCC1.
What is the InChIKey of 4-(1-methoxycyclohexyl)oxycyclohex-2-en-1-one?
The InChIKey is UKYJLQSJYSCLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-15-13(9-3-2-4-10-13)16-12-7-5-11(14)6-8-12/h5,7,12H,2-4,6,8-10H2,1H3.
What are the key properties of 4-(1-methoxycyclohexyl)oxycyclohex-2-en-1-one?
4-(1-methoxycyclohexyl)oxycyclohex-2-en-1-one has a molecular weight of 224.30 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxycyclohexyl)oxycyclohex-2-en-1-one is sourced from PubChem (CID 10966158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).