(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-4-enoate

C14H24O4 — CID 58337413

IUPAC(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-4-enoate
SMILESCC/C=C\CCC(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C14H24O4/c1-5-7-8-9-10-12(15)18-13(11(3)4)14(16)17-6-2/h7-8,11,13H,5-6,9-10H2,1-4H3/b8-7-
InChIKeyFTNCMURBDKEHQW-FPLPWBNLSA-N
MW256.34 g/mol
LogP2.86
Rot. Bonds8

About (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-4-enoate

(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-4-enoate (PubChem CID 58337413) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-4-enoate.

Molecular Properties

Compound Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-4-enoate
PubChem CID58337413
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-4-enoate
SMILESCC/C=C\CCC(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C14H24O4/c1-5-7-8-9-10-12(15)18-13(11(3)4)14(16)17-6-2/h7-8,11,13H,5-6,9-10H2,1-4H3/b8-7-
InChIKeyFTNCMURBDKEHQW-FPLPWBNLSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-4-enoate?
The IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-4-enoate (CID 58337413) is (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-4-enoate.
What is the SMILES notation for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-4-enoate?
The canonical SMILES for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-4-enoate is CC/C=C\CCC(=O)OC(C(=O)OCC)C(C)C.
What is the InChIKey of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-4-enoate?
The InChIKey is FTNCMURBDKEHQW-FPLPWBNLSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-7-8-9-10-12(15)18-13(11(3)4)14(16)17-6-2/h7-8,11,13H,5-6,9-10H2,1-4H3/b8-7-.
What are the key properties of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-4-enoate?
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-4-enoate has a molecular weight of 256.34 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-4-enoate is sourced from PubChem (CID 58337413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).