3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one

C15H24O3 — CID 135025098

IUPAC3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one
SMILESO=C1C=C(CCCCOC2CCCCO2)CCC1
InChIInChI=1S/C15H24O3/c16-14-8-5-7-13(12-14)6-1-3-10-17-15-9-2-4-11-18-15/h12,15H,1-11H2
InChIKeyLKBHKSVYWZZWJD-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.38
Rot. Bonds6

About 3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one

3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one (PubChem CID 135025098) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one
PubChem CID135025098
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one
SMILESO=C1C=C(CCCCOC2CCCCO2)CCC1
InChIInChI=1S/C15H24O3/c16-14-8-5-7-13(12-14)6-1-3-10-17-15-9-2-4-11-18-15/h12,15H,1-11H2
InChIKeyLKBHKSVYWZZWJD-UHFFFAOYSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1,3-Dioxan-2-yl)ethyl]-2-cyclohexen-1-one
CID 11310340
(E)-15-(oxan-2-yloxy)pentadec-3-en-5-one
CID 13439915
3-[4-(1,3-Dioxan-2-yl)butyl]cyclopent-2-en-1-one
CID 134963564
3-[4-(Oxan-2-yloxy)pentyl]cyclohex-2-en-1-one
CID 10730486
3-[6-(Oxan-2-yloxy)hexyl]cyclohex-2-en-1-one
CID 10779149
3-[3-(1,3-Dioxolan-2-yl)propyl]cyclohex-2-en-1-one
CID 12210045
2-(3,3-Diethoxypropyl)cyclohex-2-en-1-one
CID 85749063
(10R)-2-methyl-10-(oxan-2-yloxy)undec-2-en-6-one
CID 100939993
3-(2-(1,3-Dioxolan-2-yl)ethyl)cyclohex-2-en-1-one
CID 10921454
2-[7-[(Tetrahydro-2h-pyran-2-yl)oxy]heptyl]-2-cyclopenten-1-one
CID 21325442
Oxan-2-yl 7-(5-oxocyclopenten-1-yl)heptanoate
CID 21521682
Oxan-2-yl 8-(5-oxocyclopenten-1-yl)octanoate
CID 21521699

Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one?
The IUPAC name of 3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one (CID 135025098) is 3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one is O=C1C=C(CCCCOC2CCCCO2)CCC1.
What is the InChIKey of 3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one?
The InChIKey is LKBHKSVYWZZWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c16-14-8-5-7-13(12-14)6-1-3-10-17-15-9-2-4-11-18-15/h12,15H,1-11H2.
What are the key properties of 3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one?
3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one has a molecular weight of 252.35 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxan-2-yloxy)butyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135025098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).