2-(1-ethoxy-1-oxopropan-2-ylidene)-4-methylpentanoic acid

C11H18O4 — CID 56629921

IUPAC2-(1-ethoxy-1-oxopropan-2-ylidene)-4-methylpentanoic acid
SMILESCCOC(=O)C(C)=C(CC(C)C)C(=O)O
InChIInChI=1S/C11H18O4/c1-5-15-11(14)8(4)9(10(12)13)6-7(2)3/h7H,5-6H2,1-4H3,(H,12,13)
InChIKeyHVZFVFXKCDGTMD-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.00
Rot. Bonds5

About 2-(1-ethoxy-1-oxopropan-2-ylidene)-4-methylpentanoic acid

2-(1-ethoxy-1-oxopropan-2-ylidene)-4-methylpentanoic acid (PubChem CID 56629921) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-(1-ethoxy-1-oxopropan-2-ylidene)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(1-ethoxy-1-oxopropan-2-ylidene)-4-methylpentanoic acid
PubChem CID56629921
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2-(1-ethoxy-1-oxopropan-2-ylidene)-4-methylpentanoic acid
SMILESCCOC(=O)C(C)=C(CC(C)C)C(=O)O
InChIInChI=1S/C11H18O4/c1-5-15-11(14)8(4)9(10(12)13)6-7(2)3/h7H,5-6H2,1-4H3,(H,12,13)
InChIKeyHVZFVFXKCDGTMD-UHFFFAOYSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
CID 24799148
3-(1-Hydroxy-2-methylproyl)-4-methyl-2(5H)-furanone
CID 10035024
2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
CID 73197366
(2E,6E,10E)-12-acetyloxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
CID 154812459
6-(6-Acetyloxy-4-methylhex-4-enylidene)-2-(4-methylpent-3-enyl)hept-2-enedioic acid
CID 163017660
17-Acetoxyisogutiesolbriolide
CID 163184439
17-Acetoxygutiesolbriolide
CID 163184440
Oleaxillaric acid
CID 163184469
4,5-Dimethyl-cyclohexa-1,4-diene-1,2-dicarboxylic acid diethyl ester
CID 11594021
4-(1-hydroxy-2-methylpropyl)-3-methyl-2H-uran-5-one
CID 11457920
(Z)-2-ethyl-3-(2-oxooxolan-3-yl)pent-2-enoic acid
CID 101410604
(E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-3-yl)propylidene]hept-2-enedioic acid
CID 15520989

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxy-1-oxopropan-2-ylidene)-4-methylpentanoic acid?
The IUPAC name of 2-(1-ethoxy-1-oxopropan-2-ylidene)-4-methylpentanoic acid (CID 56629921) is 2-(1-ethoxy-1-oxopropan-2-ylidene)-4-methylpentanoic acid.
What is the SMILES notation for 2-(1-ethoxy-1-oxopropan-2-ylidene)-4-methylpentanoic acid?
The canonical SMILES for 2-(1-ethoxy-1-oxopropan-2-ylidene)-4-methylpentanoic acid is CCOC(=O)C(C)=C(CC(C)C)C(=O)O.
What is the InChIKey of 2-(1-ethoxy-1-oxopropan-2-ylidene)-4-methylpentanoic acid?
The InChIKey is HVZFVFXKCDGTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-15-11(14)8(4)9(10(12)13)6-7(2)3/h7H,5-6H2,1-4H3,(H,12,13).
What are the key properties of 2-(1-ethoxy-1-oxopropan-2-ylidene)-4-methylpentanoic acid?
2-(1-ethoxy-1-oxopropan-2-ylidene)-4-methylpentanoic acid has a molecular weight of 214.26 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-1-oxopropan-2-ylidene)-4-methylpentanoic acid is sourced from PubChem (CID 56629921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).