3-[1-(4-ethylphenyl)ethyl]-6-(4-propylcyclohexyl)oxan-2-one

C24H36O2 — CID 70805843

IUPAC3-[1-(4-ethylphenyl)ethyl]-6-(4-propylcyclohexyl)oxan-2-one
SMILESCCCC1CCC(C2CCC(C(C)c3ccc(CC)cc3)C(=O)O2)CC1
InChIInChI=1S/C24H36O2/c1-4-6-19-9-13-21(14-10-19)23-16-15-22(24(25)26-23)17(3)20-11-7-18(5-2)8-12-20/h7-8,11-12,17,19,21-23H,4-6,9-10,13-16H2,1-3H3
InChIKeyVKHSNUXVNYYOHD-UHFFFAOYSA-N
MW356.55 g/mol
LogP6.28
Rot. Bonds6

About 3-[1-(4-ethylphenyl)ethyl]-6-(4-propylcyclohexyl)oxan-2-one

3-[1-(4-ethylphenyl)ethyl]-6-(4-propylcyclohexyl)oxan-2-one (PubChem CID 70805843) has the molecular formula C24H36O2 and a molecular weight of 356.55 g/mol. Its IUPAC name is 3-[1-(4-ethylphenyl)ethyl]-6-(4-propylcyclohexyl)oxan-2-one.

Molecular Properties

Compound Name3-[1-(4-ethylphenyl)ethyl]-6-(4-propylcyclohexyl)oxan-2-one
PubChem CID70805843
Molecular FormulaC24H36O2
Molecular Weight356.55 g/mol
Exact Mass356.27
IUPAC Name3-[1-(4-ethylphenyl)ethyl]-6-(4-propylcyclohexyl)oxan-2-one
SMILESCCCC1CCC(C2CCC(C(C)c3ccc(CC)cc3)C(=O)O2)CC1
InChIInChI=1S/C24H36O2/c1-4-6-19-9-13-21(14-10-19)23-16-15-22(24(25)26-23)17(3)20-11-7-18(5-2)8-12-20/h7-8,11-12,17,19,21-23H,4-6,9-10,13-16H2,1-3H3
InChIKeyVKHSNUXVNYYOHD-UHFFFAOYSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethylphenyl)ethyl]-6-(4-propylcyclohexyl)oxan-2-one?
The IUPAC name of 3-[1-(4-ethylphenyl)ethyl]-6-(4-propylcyclohexyl)oxan-2-one (CID 70805843) is 3-[1-(4-ethylphenyl)ethyl]-6-(4-propylcyclohexyl)oxan-2-one.
What is the SMILES notation for 3-[1-(4-ethylphenyl)ethyl]-6-(4-propylcyclohexyl)oxan-2-one?
The canonical SMILES for 3-[1-(4-ethylphenyl)ethyl]-6-(4-propylcyclohexyl)oxan-2-one is CCCC1CCC(C2CCC(C(C)c3ccc(CC)cc3)C(=O)O2)CC1.
What is the InChIKey of 3-[1-(4-ethylphenyl)ethyl]-6-(4-propylcyclohexyl)oxan-2-one?
The InChIKey is VKHSNUXVNYYOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O2/c1-4-6-19-9-13-21(14-10-19)23-16-15-22(24(25)26-23)17(3)20-11-7-18(5-2)8-12-20/h7-8,11-12,17,19,21-23H,4-6,9-10,13-16H2,1-3H3.
What are the key properties of 3-[1-(4-ethylphenyl)ethyl]-6-(4-propylcyclohexyl)oxan-2-one?
3-[1-(4-ethylphenyl)ethyl]-6-(4-propylcyclohexyl)oxan-2-one has a molecular weight of 356.55 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethylphenyl)ethyl]-6-(4-propylcyclohexyl)oxan-2-one is sourced from PubChem (CID 70805843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).