(4-ethyl-3-oxohexyl) 4-ethylhex-3-enoate

C16H28O3 — CID 14191321

IUPAC(4-ethyl-3-oxohexyl) 4-ethylhex-3-enoate
SMILESCCC(=CCC(=O)OCCC(=O)C(CC)CC)CC
InChIInChI=1S/C16H28O3/c1-5-13(6-2)9-10-16(18)19-12-11-15(17)14(7-3)8-4/h9,14H,5-8,10-12H2,1-4H3
InChIKeyFPWHKDBDECIWEO-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.06
Rot. Bonds10

About (4-ethyl-3-oxohexyl) 4-ethylhex-3-enoate

(4-ethyl-3-oxohexyl) 4-ethylhex-3-enoate (PubChem CID 14191321) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (4-ethyl-3-oxohexyl) 4-ethylhex-3-enoate.

Molecular Properties

Compound Name(4-ethyl-3-oxohexyl) 4-ethylhex-3-enoate
PubChem CID14191321
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(4-ethyl-3-oxohexyl) 4-ethylhex-3-enoate
SMILESCCC(=CCC(=O)OCCC(=O)C(CC)CC)CC
InChIInChI=1S/C16H28O3/c1-5-13(6-2)9-10-16(18)19-12-11-15(17)14(7-3)8-4/h9,14H,5-8,10-12H2,1-4H3
InChIKeyFPWHKDBDECIWEO-UHFFFAOYSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-3-oxohexyl) 4-ethylhex-3-enoate?
The IUPAC name of (4-ethyl-3-oxohexyl) 4-ethylhex-3-enoate (CID 14191321) is (4-ethyl-3-oxohexyl) 4-ethylhex-3-enoate.
What is the SMILES notation for (4-ethyl-3-oxohexyl) 4-ethylhex-3-enoate?
The canonical SMILES for (4-ethyl-3-oxohexyl) 4-ethylhex-3-enoate is CCC(=CCC(=O)OCCC(=O)C(CC)CC)CC.
What is the InChIKey of (4-ethyl-3-oxohexyl) 4-ethylhex-3-enoate?
The InChIKey is FPWHKDBDECIWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-5-13(6-2)9-10-16(18)19-12-11-15(17)14(7-3)8-4/h9,14H,5-8,10-12H2,1-4H3.
What are the key properties of (4-ethyl-3-oxohexyl) 4-ethylhex-3-enoate?
(4-ethyl-3-oxohexyl) 4-ethylhex-3-enoate has a molecular weight of 268.40 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-3-oxohexyl) 4-ethylhex-3-enoate is sourced from PubChem (CID 14191321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).