2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid

C16H22O4 — CID 103974851

IUPAC2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid
SMILESCCCCC(C(=O)O)(C(=O)OCC)c1cccc(C)c1
InChIInChI=1S/C16H22O4/c1-4-6-10-16(14(17)18,15(19)20-5-2)13-9-7-8-12(3)11-13/h7-9,11H,4-6,10H2,1-3H3,(H,17,18)
InChIKeyQZACITJRGMWHOC-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.07
Rot. Bonds7

About 2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid

2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid (PubChem CID 103974851) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid
PubChem CID103974851
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid
SMILESCCCCC(C(=O)O)(C(=O)OCC)c1cccc(C)c1
InChIInChI=1S/C16H22O4/c1-4-6-10-16(14(17)18,15(19)20-5-2)13-9-7-8-12(3)11-13/h7-9,11H,4-6,10H2,1-3H3,(H,17,18)
InChIKeyQZACITJRGMWHOC-UHFFFAOYSA-N
XLogP3.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid
CID 114477828
2-ethoxycarbonyl-4,5-dihydroxy-2-(3-methylphenyl)pentanoic acid
CID 103974849
ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate
CID 117049965
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798
2-(2-chlorophenyl)-2-ethoxycarbonylheptanoic acid
CID 103974913
2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid
CID 103975043
2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
CID 103974572
ethyl 2-methyl-2-(3-methylphenyl)-3-phenylpropanoate
CID 57419846
2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid
CID 113361923
ethyl 2-(ethylamino)-2-(3-methylphenyl)propanoate
CID 61309873
2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid
CID 103974959
ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate
CID 55071366

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid (CID 103974851) is 2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid is CCCCC(C(=O)O)(C(=O)OCC)c1cccc(C)c1.
What is the InChIKey of 2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid?
The InChIKey is QZACITJRGMWHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-6-10-16(14(17)18,15(19)20-5-2)13-9-7-8-12(3)11-13/h7-9,11H,4-6,10H2,1-3H3,(H,17,18).
What are the key properties of 2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid?
2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-(3-methylphenyl)hexanoic acid is sourced from PubChem (CID 103974851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).