3-methoxycarbonyl-5-methyl-3-(2-methylprop-1-enyl)hex-4-enoic acid

C13H20O4 — CID 19896007

IUPAC3-methoxycarbonyl-5-methyl-3-(2-methylprop-1-enyl)hex-4-enoic acid
SMILESCOC(=O)C(C=C(C)C)(C=C(C)C)CC(=O)O
InChIInChI=1S/C13H20O4/c1-9(2)6-13(7-10(3)4,8-11(14)15)12(16)17-5/h6-7H,8H2,1-5H3,(H,14,15)
InChIKeyKIRIFLXAKUFXSV-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.55
Rot. Bonds5

About 3-methoxycarbonyl-5-methyl-3-(2-methylprop-1-enyl)hex-4-enoic acid

3-methoxycarbonyl-5-methyl-3-(2-methylprop-1-enyl)hex-4-enoic acid (PubChem CID 19896007) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-methoxycarbonyl-5-methyl-3-(2-methylprop-1-enyl)hex-4-enoic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-5-methyl-3-(2-methylprop-1-enyl)hex-4-enoic acid
PubChem CID19896007
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name3-methoxycarbonyl-5-methyl-3-(2-methylprop-1-enyl)hex-4-enoic acid
SMILESCOC(=O)C(C=C(C)C)(C=C(C)C)CC(=O)O
InChIInChI=1S/C13H20O4/c1-9(2)6-13(7-10(3)4,8-11(14)15)12(16)17-5/h6-7H,8H2,1-5H3,(H,14,15)
InChIKeyKIRIFLXAKUFXSV-UHFFFAOYSA-N
XLogP2.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methoxycarbonyl-5-methyl-3-(2-methylprop-1-enyl)hex-4-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

2,2,5-Trimethylhex-4-enoic acid
CID 550173
Butanedioic acid, 2-(tetrapropenyl)-, potassium salt (1:2)
CID 85470825
3-(Methoxycarbonyl)-2,2,3-tri(prop-1-en-1-yl)hex-4-enoate
CID 71371464
Isobutenylsuccinic acid
CID 22137001
Tetra(prop-1-en-1-yl)butanedioic acid
CID 53438504
Monomethyldecenylsuccinic acid
CID 54069095
Tetrapropenylbernsteinsaure-mono-isopropylester
CID 54468831
Butanedioic acid, 2-(2,4,4-trimethylpentyl)-, 1,4-dimethyl ester, didehydro deriv.
CID 6441776
3-Methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid
CID 54359825
1-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylic acid
CID 14087202
Dimethyl tri-isobutenylsuccinate
CID 129728072
2-(2-Methoxy-2-oxoethyl)-2-methylbut-3-enoic acid
CID 134917055

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-5-methyl-3-(2-methylprop-1-enyl)hex-4-enoic acid?
The IUPAC name of 3-methoxycarbonyl-5-methyl-3-(2-methylprop-1-enyl)hex-4-enoic acid (CID 19896007) is 3-methoxycarbonyl-5-methyl-3-(2-methylprop-1-enyl)hex-4-enoic acid.
What is the SMILES notation for 3-methoxycarbonyl-5-methyl-3-(2-methylprop-1-enyl)hex-4-enoic acid?
The canonical SMILES for 3-methoxycarbonyl-5-methyl-3-(2-methylprop-1-enyl)hex-4-enoic acid is COC(=O)C(C=C(C)C)(C=C(C)C)CC(=O)O.
What is the InChIKey of 3-methoxycarbonyl-5-methyl-3-(2-methylprop-1-enyl)hex-4-enoic acid?
The InChIKey is KIRIFLXAKUFXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-9(2)6-13(7-10(3)4,8-11(14)15)12(16)17-5/h6-7H,8H2,1-5H3,(H,14,15).
What are the key properties of 3-methoxycarbonyl-5-methyl-3-(2-methylprop-1-enyl)hex-4-enoic acid?
3-methoxycarbonyl-5-methyl-3-(2-methylprop-1-enyl)hex-4-enoic acid has a molecular weight of 240.30 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-5-methyl-3-(2-methylprop-1-enyl)hex-4-enoic acid is sourced from PubChem (CID 19896007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).