2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid

C16H20O4 — CID 103974719

IUPAC2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid
SMILESC=CCCC(C(=O)O)(C(=O)OCC)c1ccc(C)cc1
InChIInChI=1S/C16H20O4/c1-4-6-11-16(14(17)18,15(19)20-5-2)13-9-7-12(3)8-10-13/h4,7-10H,1,5-6,11H2,2-3H3,(H,17,18)
InChIKeyNJILHXFBAMBSLP-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.85
Rot. Bonds7

About 2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid

2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid (PubChem CID 103974719) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid
PubChem CID103974719
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid
SMILESC=CCCC(C(=O)O)(C(=O)OCC)c1ccc(C)cc1
InChIInChI=1S/C16H20O4/c1-4-6-11-16(14(17)18,15(19)20-5-2)13-9-7-12(3)8-10-13/h4,7-10H,1,5-6,11H2,2-3H3,(H,17,18)
InChIKeyNJILHXFBAMBSLP-UHFFFAOYSA-N
XLogP2.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.85
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'}

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Related Compounds

2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid
CID 103975043
2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid
CID 103975020
ethyl 2-methyl-2-(4-methylphenyl)pent-4-enoate
CID 15139256
diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate
CID 103973170
2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
CID 103974572
2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid
CID 103974832
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103974766
2-(4-bromophenyl)-2-ethoxycarbonyl-4-isocyanobutanoic acid
CID 134872492
diethyl 2-amino-2-but-3-enylpropanedioate
CID 62705267
ethyl 2,2-dimethylhex-5-enoate
CID 14906730
2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid
CID 114477828
2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid
CID 103974851

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid (CID 103974719) is 2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid is C=CCCC(C(=O)O)(C(=O)OCC)c1ccc(C)cc1.
What is the InChIKey of 2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid?
The InChIKey is NJILHXFBAMBSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-4-6-11-16(14(17)18,15(19)20-5-2)13-9-7-12(3)8-10-13/h4,7-10H,1,5-6,11H2,2-3H3,(H,17,18).
What are the key properties of 2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid?
2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid has a molecular weight of 276.33 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid is sourced from PubChem (CID 103974719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).