3-(2-ethoxycarbonyl-6-methylcyclohexa-1,5-dien-1-yl)propanoic acid

C13H18O4 — CID 11310953

IUPAC3-(2-ethoxycarbonyl-6-methylcyclohexa-1,5-dien-1-yl)propanoic acid
SMILESCCOC(=O)C1=C(CCC(=O)O)C(C)=CCC1
InChIInChI=1S/C13H18O4/c1-3-17-13(16)11-6-4-5-9(2)10(11)7-8-12(14)15/h5H,3-4,6-8H2,1-2H3,(H,14,15)
InChIKeyWKIXXQXAELJZRU-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.45
Rot. Bonds5

About 3-(2-ethoxycarbonyl-6-methylcyclohexa-1,5-dien-1-yl)propanoic acid

3-(2-ethoxycarbonyl-6-methylcyclohexa-1,5-dien-1-yl)propanoic acid (PubChem CID 11310953) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-(2-ethoxycarbonyl-6-methylcyclohexa-1,5-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-ethoxycarbonyl-6-methylcyclohexa-1,5-dien-1-yl)propanoic acid
PubChem CID11310953
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-(2-ethoxycarbonyl-6-methylcyclohexa-1,5-dien-1-yl)propanoic acid
SMILESCCOC(=O)C1=C(CCC(=O)O)C(C)=CCC1
InChIInChI=1S/C13H18O4/c1-3-17-13(16)11-6-4-5-9(2)10(11)7-8-12(14)15/h5H,3-4,6-8H2,1-2H3,(H,14,15)
InChIKeyWKIXXQXAELJZRU-UHFFFAOYSA-N
XLogP2.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxycarbonyl-6-methylcyclohexa-1,5-dien-1-yl)propanoic acid?
The IUPAC name of 3-(2-ethoxycarbonyl-6-methylcyclohexa-1,5-dien-1-yl)propanoic acid (CID 11310953) is 3-(2-ethoxycarbonyl-6-methylcyclohexa-1,5-dien-1-yl)propanoic acid.
What is the SMILES notation for 3-(2-ethoxycarbonyl-6-methylcyclohexa-1,5-dien-1-yl)propanoic acid?
The canonical SMILES for 3-(2-ethoxycarbonyl-6-methylcyclohexa-1,5-dien-1-yl)propanoic acid is CCOC(=O)C1=C(CCC(=O)O)C(C)=CCC1.
What is the InChIKey of 3-(2-ethoxycarbonyl-6-methylcyclohexa-1,5-dien-1-yl)propanoic acid?
The InChIKey is WKIXXQXAELJZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-17-13(16)11-6-4-5-9(2)10(11)7-8-12(14)15/h5H,3-4,6-8H2,1-2H3,(H,14,15).
What are the key properties of 3-(2-ethoxycarbonyl-6-methylcyclohexa-1,5-dien-1-yl)propanoic acid?
3-(2-ethoxycarbonyl-6-methylcyclohexa-1,5-dien-1-yl)propanoic acid has a molecular weight of 238.28 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxycarbonyl-6-methylcyclohexa-1,5-dien-1-yl)propanoic acid is sourced from PubChem (CID 11310953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).