2-but-3-enoxycyclohexan-1-one

C10H16O2 — CID 66577462

IUPAC2-but-3-enoxycyclohexan-1-one
SMILESC=CCCOC1CCCCC1=O
InChIInChI=1S/C10H16O2/c1-2-3-8-12-10-7-5-4-6-9(10)11/h2,10H,1,3-8H2
InChIKeyJFMCGVBRSBDCFS-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.09
Rot. Bonds4

About 2-but-3-enoxycyclohexan-1-one

2-but-3-enoxycyclohexan-1-one (PubChem CID 66577462) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-but-3-enoxycyclohexan-1-one.

Molecular Properties

Compound Name2-but-3-enoxycyclohexan-1-one
PubChem CID66577462
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-but-3-enoxycyclohexan-1-one
SMILESC=CCCOC1CCCCC1=O
InChIInChI=1S/C10H16O2/c1-2-3-8-12-10-7-5-4-6-9(10)11/h2,10H,1,3-8H2
InChIKeyJFMCGVBRSBDCFS-UHFFFAOYSA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-but-3-enoxycyclohexan-1-one?
The IUPAC name of 2-but-3-enoxycyclohexan-1-one (CID 66577462) is 2-but-3-enoxycyclohexan-1-one.
What is the SMILES notation for 2-but-3-enoxycyclohexan-1-one?
The canonical SMILES for 2-but-3-enoxycyclohexan-1-one is C=CCCOC1CCCCC1=O.
What is the InChIKey of 2-but-3-enoxycyclohexan-1-one?
The InChIKey is JFMCGVBRSBDCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-3-8-12-10-7-5-4-6-9(10)11/h2,10H,1,3-8H2.
What are the key properties of 2-but-3-enoxycyclohexan-1-one?
2-but-3-enoxycyclohexan-1-one has a molecular weight of 168.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxycyclohexan-1-one is sourced from PubChem (CID 66577462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).