4-[4-(4-ethenylheptyl)cyclohexyl]oxetan-2-one

C18H30O2 — CID 89207467

IUPAC4-[4-(4-ethenylheptyl)cyclohexyl]oxetan-2-one
SMILESC=CC(CCC)CCCC1CCC(C2CC(=O)O2)CC1
InChIInChI=1S/C18H30O2/c1-3-6-14(4-2)7-5-8-15-9-11-16(12-10-15)17-13-18(19)20-17/h4,14-17H,2-3,5-13H2,1H3
InChIKeyJITDYZHYXTUEAG-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.88
Rot. Bonds8

About 4-[4-(4-ethenylheptyl)cyclohexyl]oxetan-2-one

4-[4-(4-ethenylheptyl)cyclohexyl]oxetan-2-one (PubChem CID 89207467) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 4-[4-(4-ethenylheptyl)cyclohexyl]oxetan-2-one.

Molecular Properties

Compound Name4-[4-(4-ethenylheptyl)cyclohexyl]oxetan-2-one
PubChem CID89207467
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name4-[4-(4-ethenylheptyl)cyclohexyl]oxetan-2-one
SMILESC=CC(CCC)CCCC1CCC(C2CC(=O)O2)CC1
InChIInChI=1S/C18H30O2/c1-3-6-14(4-2)7-5-8-15-9-11-16(12-10-15)17-13-18(19)20-17/h4,14-17H,2-3,5-13H2,1H3
InChIKeyJITDYZHYXTUEAG-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethenylheptyl)cyclohexyl]oxetan-2-one?
The IUPAC name of 4-[4-(4-ethenylheptyl)cyclohexyl]oxetan-2-one (CID 89207467) is 4-[4-(4-ethenylheptyl)cyclohexyl]oxetan-2-one.
What is the SMILES notation for 4-[4-(4-ethenylheptyl)cyclohexyl]oxetan-2-one?
The canonical SMILES for 4-[4-(4-ethenylheptyl)cyclohexyl]oxetan-2-one is C=CC(CCC)CCCC1CCC(C2CC(=O)O2)CC1.
What is the InChIKey of 4-[4-(4-ethenylheptyl)cyclohexyl]oxetan-2-one?
The InChIKey is JITDYZHYXTUEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-3-6-14(4-2)7-5-8-15-9-11-16(12-10-15)17-13-18(19)20-17/h4,14-17H,2-3,5-13H2,1H3.
What are the key properties of 4-[4-(4-ethenylheptyl)cyclohexyl]oxetan-2-one?
4-[4-(4-ethenylheptyl)cyclohexyl]oxetan-2-one has a molecular weight of 278.44 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethenylheptyl)cyclohexyl]oxetan-2-one is sourced from PubChem (CID 89207467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).