1-(1-methoxycyclohexyl)oxyhex-5-en-2-one

C13H22O3 — CID 167047023

IUPAC1-(1-methoxycyclohexyl)oxyhex-5-en-2-one
SMILESC=CCCC(=O)COC1(OC)CCCCC1
InChIInChI=1S/C13H22O3/c1-3-4-8-12(14)11-16-13(15-2)9-6-5-7-10-13/h3H,1,4-11H2,2H3
InChIKeyGZOZSLSPQYJEJJ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.85
Rot. Bonds7

About 1-(1-methoxycyclohexyl)oxyhex-5-en-2-one

1-(1-methoxycyclohexyl)oxyhex-5-en-2-one (PubChem CID 167047023) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(1-methoxycyclohexyl)oxyhex-5-en-2-one.

Molecular Properties

Compound Name1-(1-methoxycyclohexyl)oxyhex-5-en-2-one
PubChem CID167047023
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1-(1-methoxycyclohexyl)oxyhex-5-en-2-one
SMILESC=CCCC(=O)COC1(OC)CCCCC1
InChIInChI=1S/C13H22O3/c1-3-4-8-12(14)11-16-13(15-2)9-6-5-7-10-13/h3H,1,4-11H2,2H3
InChIKeyGZOZSLSPQYJEJJ-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxycyclohexyl)oxyhex-5-en-2-one?
The IUPAC name of 1-(1-methoxycyclohexyl)oxyhex-5-en-2-one (CID 167047023) is 1-(1-methoxycyclohexyl)oxyhex-5-en-2-one.
What is the SMILES notation for 1-(1-methoxycyclohexyl)oxyhex-5-en-2-one?
The canonical SMILES for 1-(1-methoxycyclohexyl)oxyhex-5-en-2-one is C=CCCC(=O)COC1(OC)CCCCC1.
What is the InChIKey of 1-(1-methoxycyclohexyl)oxyhex-5-en-2-one?
The InChIKey is GZOZSLSPQYJEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-4-8-12(14)11-16-13(15-2)9-6-5-7-10-13/h3H,1,4-11H2,2H3.
What are the key properties of 1-(1-methoxycyclohexyl)oxyhex-5-en-2-one?
1-(1-methoxycyclohexyl)oxyhex-5-en-2-one has a molecular weight of 226.32 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycyclohexyl)oxyhex-5-en-2-one is sourced from PubChem (CID 167047023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).