2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid

C13H22O4 — CID 114477820

IUPAC2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid
SMILESC=C(C)CCC(C(=O)O)(C(=O)OCC)C(C)C
InChIInChI=1S/C13H22O4/c1-6-17-12(16)13(10(4)5,11(14)15)8-7-9(2)3/h10H,2,6-8H2,1,3-5H3,(H,14,15)
InChIKeyGZUNXESXOCMDLK-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.63
Rot. Bonds7

About 2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid

2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid (PubChem CID 114477820) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid
PubChem CID114477820
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid
SMILESC=C(C)CCC(C(=O)O)(C(=O)OCC)C(C)C
InChIInChI=1S/C13H22O4/c1-6-17-12(16)13(10(4)5,11(14)15)8-7-9(2)3/h10H,2,6-8H2,1,3-5H3,(H,14,15)
InChIKeyGZUNXESXOCMDLK-UHFFFAOYSA-N
XLogP2.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.63
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

diethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate
CID 103972920
diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate
CID 113360268
diethyl 2-(2-ethylbutyl)-2-propan-2-ylpropanedioate
CID 103972944
1-O-acetyl 3-O-ethyl 2-ethyl-2-propan-2-ylpropanedioate
CID 118967839
diethyl 2-(3-fluoropropyl)-2-propan-2-ylpropanedioate
CID 113360273
diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate
CID 103972941
2-ethoxycarbonyl-3-methyl-2-(2-pyridin-2-ylethyl)butanoic acid
CID 103974346
2-methoxycarbonyl-2-propan-2-ylpentanoic acid
CID 174500981
2-ethoxycarbonyl-2-[(4-hydroxyphenyl)methyl]-3-methylbutanoic acid
CID 103974277
2-ethoxycarbonyl-5-methyl-2-(3-methylphenyl)hex-5-enoic acid
CID 114477828
ethyl 2,2-dimethyl-4-(3-methylbut-3-enoxy)-3-oxobutanoate
CID 114470322
4-ethoxycarbonyl-4-(2-methylpropanoyl)heptanedioic acid
CID 21079453

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid?
The IUPAC name of 2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid (CID 114477820) is 2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid?
The canonical SMILES for 2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid is C=C(C)CCC(C(=O)O)(C(=O)OCC)C(C)C.
What is the InChIKey of 2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid?
The InChIKey is GZUNXESXOCMDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-17-12(16)13(10(4)5,11(14)15)8-7-9(2)3/h10H,2,6-8H2,1,3-5H3,(H,14,15).
What are the key properties of 2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid?
2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.63, 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-propan-2-ylhex-5-enoic acid is sourced from PubChem (CID 114477820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).