2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid

C21H32O5 — CID 10690152

IUPAC2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid
SMILESCCCCCCCOc1ccc(CCC(C)(C(=O)O)C(=O)OCC)cc1
InChIInChI=1S/C21H32O5/c1-4-6-7-8-9-16-26-18-12-10-17(11-13-18)14-15-21(3,19(22)23)20(24)25-5-2/h10-13H,4-9,14-16H2,1-3H3,(H,22,23)
InChIKeyIITZTILFIHXHNG-UHFFFAOYSA-N
MW364.48 g/mol
LogP4.62
Rot. Bonds13

About 2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid

2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid (PubChem CID 10690152) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid
PubChem CID10690152
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid
SMILESCCCCCCCOc1ccc(CCC(C)(C(=O)O)C(=O)OCC)cc1
InChIInChI=1S/C21H32O5/c1-4-6-7-8-9-16-26-18-12-10-17(11-13-18)14-15-21(3,19(22)23)20(24)25-5-2/h10-13H,4-9,14-16H2,1-3H3,(H,22,23)
InChIKeyIITZTILFIHXHNG-UHFFFAOYSA-N
XLogP4.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid
CID 70146121
diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate
CID 10812754
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019
ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate
CID 22618779
2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid
CID 113360372
ethyl 2-amino-2-methyl-5-(4-propylphenoxy)pentanoate
CID 62549258
ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-[(methoxycarbonylamino)methyl]pentanoate
CID 139719762
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate
CID 10810592
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid?
The IUPAC name of 2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid (CID 10690152) is 2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid is CCCCCCCOc1ccc(CCC(C)(C(=O)O)C(=O)OCC)cc1.
What is the InChIKey of 2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid?
The InChIKey is IITZTILFIHXHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-4-6-7-8-9-16-26-18-12-10-17(11-13-18)14-15-21(3,19(22)23)20(24)25-5-2/h10-13H,4-9,14-16H2,1-3H3,(H,22,23).
What are the key properties of 2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid?
2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid has a molecular weight of 364.48 g/mol, XLogP of 4.62, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid is sourced from PubChem (CID 10690152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).