3-hexoxycyclohexene

C12H22O — CID 20567932

IUPAC3-hexoxycyclohexene
SMILESCCCCCCOC1C=CCCC1
InChIInChI=1S/C12H22O/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h6,9,12H,2-5,7-8,10-11H2,1H3
InChIKeyFBAHHVVUEJXIMD-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.69
Rot. Bonds6

About 3-hexoxycyclohexene

3-hexoxycyclohexene (PubChem CID 20567932) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 3-hexoxycyclohexene.

Molecular Properties

Compound Name3-hexoxycyclohexene
PubChem CID20567932
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name3-hexoxycyclohexene
SMILESCCCCCCOC1C=CCCC1
InChIInChI=1S/C12H22O/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h6,9,12H,2-5,7-8,10-11H2,1H3
InChIKeyFBAHHVVUEJXIMD-UHFFFAOYSA-N
XLogP3.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexoxycyclohexene?
The IUPAC name of 3-hexoxycyclohexene (CID 20567932) is 3-hexoxycyclohexene.
What is the SMILES notation for 3-hexoxycyclohexene?
The canonical SMILES for 3-hexoxycyclohexene is CCCCCCOC1C=CCCC1.
What is the InChIKey of 3-hexoxycyclohexene?
The InChIKey is FBAHHVVUEJXIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h6,9,12H,2-5,7-8,10-11H2,1H3.
What are the key properties of 3-hexoxycyclohexene?
3-hexoxycyclohexene has a molecular weight of 182.31 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxycyclohexene is sourced from PubChem (CID 20567932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).