2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid

C17H22O4 — CID 114477828

IUPAC2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid
SMILESC=C(C)CCC(C(=O)O)(C(=O)OCC)c1cccc(C)c1
InChIInChI=1S/C17H22O4/c1-5-21-16(20)17(15(18)19,10-9-12(2)3)14-8-6-7-13(4)11-14/h6-8,11H,2,5,9-10H2,1,3-4H3,(H,18,19)
InChIKeyRZFUJTLOCNSJKX-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.24
Rot. Bonds7

About 2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid

2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid (PubChem CID 114477828) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid
PubChem CID114477828
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid
SMILESC=C(C)CCC(C(=O)O)(C(=O)OCC)c1cccc(C)c1
InChIInChI=1S/C17H22O4/c1-5-21-16(20)17(15(18)19,10-9-12(2)3)14-8-6-7-13(4)11-14/h6-8,11H,2,5,9-10H2,1,3-4H3,(H,18,19)
InChIKeyRZFUJTLOCNSJKX-UHFFFAOYSA-N
XLogP3.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-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-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid
CID 103974851
2-ethoxycarbonyl-4,5-dihydroxy-2-(3-methylphenyl)pentanoic acid
CID 103974849
2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid
CID 103975043
ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate
CID 117049965
2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
CID 103974572
2-(2-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103974934
diethyl 2-ethyl-2-(3-fluorophenyl)propanedioate
CID 103973181
ethyl 2-methyl-2-(3-methylphenyl)-3-phenylpropanoate
CID 57419846
2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid
CID 103974832
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103974766
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798
2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid
CID 113361923

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid?
The IUPAC name of 2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid (CID 114477828) is 2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid?
The canonical SMILES for 2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid is C=C(C)CCC(C(=O)O)(C(=O)OCC)c1cccc(C)c1.
What is the InChIKey of 2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid?
The InChIKey is RZFUJTLOCNSJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-5-21-16(20)17(15(18)19,10-9-12(2)3)14-8-6-7-13(4)11-14/h6-8,11H,2,5,9-10H2,1,3-4H3,(H,18,19).
What are the key properties of 2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid?
2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid is sourced from PubChem (CID 114477828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).