(E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid

C10H16O4 — CID 139892068

IUPAC(E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid
SMILESCCC(CC)OC(=O)/C(C)=C/C(=O)O
InChIInChI=1S/C10H16O4/c1-4-8(5-2)14-10(13)7(3)6-9(11)12/h6,8H,4-5H2,1-3H3,(H,11,12)/b7-6+
InChIKeyHKPYIKAQTQALTD-VOTSOKGWSA-N
MW200.23 g/mol
LogP1.75
Rot. Bonds5

About (E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid

(E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid (PubChem CID 139892068) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid
PubChem CID139892068
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid
SMILESCCC(CC)OC(=O)/C(C)=C/C(=O)O
InChIInChI=1S/C10H16O4/c1-4-8(5-2)14-10(13)7(3)6-9(11)12/h6,8H,4-5H2,1-3H3,(H,11,12)/b7-6+
InChIKeyHKPYIKAQTQALTD-VOTSOKGWSA-N
XLogP1.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid
CID 173398846
(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid
CID 139788321
(E)-4-[(2S)-1-(diethylamino)-1-oxopropan-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid
CID 87337299
(Z)-3-methyl-4-oxo-4-(1-oxo-1-trimethylsilyloxypropan-2-yl)oxybut-2-enoic acid
CID 174480763
(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid
CID 21411329
(Z)-4-[1-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-1-oxohex-4-en-2-yl]oxy-3-methyl-4-oxobut-2-enoic acid
CID 88661262
octan-3-yl 2-methyl-3-phenylprop-2-enoate
CID 141377253
4-(1,1-diethoxyethoxy)-3-methyl-4-oxobut-2-enoic acid
CID 90736965
4-icosoxy-3-methyl-4-oxobut-2-enoic acid
CID 54033300
(Z)-3-methyl-4-(2-methylprop-2-enoxy)-4-oxobut-2-enoic acid
CID 139788326
(Z)-4-[(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid
CID 87894319
pentan-3-yl 3-ethylpent-2-enoate
CID 86013962

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid (CID 139892068) is (E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid is CCC(CC)OC(=O)/C(C)=C/C(=O)O.
What is the InChIKey of (E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid?
The InChIKey is HKPYIKAQTQALTD-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-8(5-2)14-10(13)7(3)6-9(11)12/h6,8H,4-5H2,1-3H3,(H,11,12)/b7-6+.
What are the key properties of (E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid?
(E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid has a molecular weight of 200.23 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-oxo-4-pentan-3-yloxybut-2-enoic acid is sourced from PubChem (CID 139892068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).