(4-oxocyclohexyl) 4-ethylcyclohexane-1-carboxylate

C15H24O3 — CID 18393950

IUPAC(4-oxocyclohexyl) 4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(C(=O)OC2CCC(=O)CC2)CC1
InChIInChI=1S/C15H24O3/c1-2-11-3-5-12(6-4-11)15(17)18-14-9-7-13(16)8-10-14/h11-12,14H,2-10H2,1H3
InChIKeyDYCVUHDUFZVQFH-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.26
Rot. Bonds3

About (4-oxocyclohexyl) 4-ethylcyclohexane-1-carboxylate

(4-oxocyclohexyl) 4-ethylcyclohexane-1-carboxylate (PubChem CID 18393950) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4-oxocyclohexyl) 4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-oxocyclohexyl) 4-ethylcyclohexane-1-carboxylate
PubChem CID18393950
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4-oxocyclohexyl) 4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(C(=O)OC2CCC(=O)CC2)CC1
InChIInChI=1S/C15H24O3/c1-2-11-3-5-12(6-4-11)15(17)18-14-9-7-13(16)8-10-14/h11-12,14H,2-10H2,1H3
InChIKeyDYCVUHDUFZVQFH-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-oxocyclohexyl) 4-ethylcyclohexane-1-carboxylate?
The IUPAC name of (4-oxocyclohexyl) 4-ethylcyclohexane-1-carboxylate (CID 18393950) is (4-oxocyclohexyl) 4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-oxocyclohexyl) 4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for (4-oxocyclohexyl) 4-ethylcyclohexane-1-carboxylate is CCC1CCC(C(=O)OC2CCC(=O)CC2)CC1.
What is the InChIKey of (4-oxocyclohexyl) 4-ethylcyclohexane-1-carboxylate?
The InChIKey is DYCVUHDUFZVQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-2-11-3-5-12(6-4-11)15(17)18-14-9-7-13(16)8-10-14/h11-12,14H,2-10H2,1H3.
What are the key properties of (4-oxocyclohexyl) 4-ethylcyclohexane-1-carboxylate?
(4-oxocyclohexyl) 4-ethylcyclohexane-1-carboxylate has a molecular weight of 252.35 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxocyclohexyl) 4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 18393950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).