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

C14H24O4 — CID 58337417

IUPAC(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-3-enoate
SMILESCCC/C=C\CC(=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/h8-9,11,13H,5-7,10H2,1-4H3/b9-8-
InChIKeyLJMPENSATSWLFZ-HJWRWDBZSA-N
MW256.34 g/mol
LogP2.86
Rot. Bonds8

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

(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-3-enoate (PubChem CID 58337417) 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-3-enoate.

Molecular Properties

Compound Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-3-enoate
PubChem CID58337417
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-3-enoate
SMILESCCC/C=C\CC(=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/h8-9,11,13H,5-7,10H2,1-4H3/b9-8-
InChIKeyLJMPENSATSWLFZ-HJWRWDBZSA-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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Related Compounds

(1-ethoxy-3-methyl-1-oxobutan-2-yl) (E)-hexadec-9-enoate
CID 130432169
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-docos-13-enoate
CID 88565316
ethyl hept-3-enoate
CID 533698
(1-ethoxy-3-methyl-1-oxobutan-2-yl) dodecanoate
CID 58052162
(1-ethoxy-3-methyl-1-oxobutan-2-yl) octanoate
CID 58096719
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-11-methylpentadec-9-enoate
CID 58356845
diethyl 2,3-di(octadec-9-enoyloxy)butanedioate
CID 123527003
hex-2-enyl hex-3-enoate
CID 71346528
(1-methoxy-3-methyl-1-oxobutan-2-yl) (Z)-octadec-9-enoate
CID 58096941
ethyl 3-methyl-2-[(Z)-2-methylbut-2-enoyl]oxybutanoate
CID 173476310
methyl (3E,7E)-undeca-3,7-dienoate
CID 102118339
ethyl 3-methyl-2-[(E)-2-sulfanylbut-2-enoyl]oxybutanoate
CID 173476311

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-3-enoate?
The IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-3-enoate (CID 58337417) is (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-3-enoate.
What is the SMILES notation for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-3-enoate?
The canonical SMILES for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-3-enoate is CCC/C=C\CC(=O)OC(C(=O)OCC)C(C)C.
What is the InChIKey of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-3-enoate?
The InChIKey is LJMPENSATSWLFZ-HJWRWDBZSA-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/h8-9,11,13H,5-7,10H2,1-4H3/b9-8-.
What are the key properties of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-3-enoate?
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (Z)-hept-3-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-3-enoate is sourced from PubChem (CID 58337417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).