(1-ethylcyclohexyl) (E)-6-oxohept-2-enoate

C15H24O3 — CID 144994530

IUPAC(1-ethylcyclohexyl) (E)-6-oxohept-2-enoate
SMILESCCC1(OC(=O)/C=C/CCC(C)=O)CCCCC1
InChIInChI=1S/C15H24O3/c1-3-15(11-7-4-8-12-15)18-14(17)10-6-5-9-13(2)16/h6,10H,3-5,7-9,11-12H2,1-2H3/b10-6+
InChIKeyRXSNTGDDVXTXLE-UXBLZVDNSA-N
MW252.35 g/mol
LogP3.57
Rot. Bonds6

About (1-ethylcyclohexyl) (E)-6-oxohept-2-enoate

(1-ethylcyclohexyl) (E)-6-oxohept-2-enoate (PubChem CID 144994530) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1-ethylcyclohexyl) (E)-6-oxohept-2-enoate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) (E)-6-oxohept-2-enoate
PubChem CID144994530
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1-ethylcyclohexyl) (E)-6-oxohept-2-enoate
SMILESCCC1(OC(=O)/C=C/CCC(C)=O)CCCCC1
InChIInChI=1S/C15H24O3/c1-3-15(11-7-4-8-12-15)18-14(17)10-6-5-9-13(2)16/h6,10H,3-5,7-9,11-12H2,1-2H3/b10-6+
InChIKeyRXSNTGDDVXTXLE-UXBLZVDNSA-N
XLogP3.57
TPSA43.37 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 ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl) (E)-6-oxohept-2-enoate?
The IUPAC name of (1-ethylcyclohexyl) (E)-6-oxohept-2-enoate (CID 144994530) is (1-ethylcyclohexyl) (E)-6-oxohept-2-enoate.
What is the SMILES notation for (1-ethylcyclohexyl) (E)-6-oxohept-2-enoate?
The canonical SMILES for (1-ethylcyclohexyl) (E)-6-oxohept-2-enoate is CCC1(OC(=O)/C=C/CCC(C)=O)CCCCC1.
What is the InChIKey of (1-ethylcyclohexyl) (E)-6-oxohept-2-enoate?
The InChIKey is RXSNTGDDVXTXLE-UXBLZVDNSA-N. The full InChI is InChI=1S/C15H24O3/c1-3-15(11-7-4-8-12-15)18-14(17)10-6-5-9-13(2)16/h6,10H,3-5,7-9,11-12H2,1-2H3/b10-6+.
What are the key properties of (1-ethylcyclohexyl) (E)-6-oxohept-2-enoate?
(1-ethylcyclohexyl) (E)-6-oxohept-2-enoate has a molecular weight of 252.35 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) (E)-6-oxohept-2-enoate is sourced from PubChem (CID 144994530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).