3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid

C14H18O5 — CID 67305199

IUPAC3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid
SMILESCCOC(=O)c1cc(OCC(C)C)cc(C(=O)O)c1
InChIInChI=1S/C14H18O5/c1-4-18-14(17)11-5-10(13(15)16)6-12(7-11)19-8-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,15,16)
InChIKeyLLOBFDSCBWSZKA-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.60
Rot. Bonds6

About 3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid

3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid (PubChem CID 67305199) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid
PubChem CID67305199
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid
SMILESCCOC(=O)c1cc(OCC(C)C)cc(C(=O)O)c1
InChIInChI=1S/C14H18O5/c1-4-18-14(17)11-5-10(13(15)16)6-12(7-11)19-8-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,15,16)
InChIKeyLLOBFDSCBWSZKA-UHFFFAOYSA-N
XLogP2.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 91210060
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
2-methylpropyl 3,5-diethoxybenzoate
CID 139818503
5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
CID 139699920
3-(dimethylcarbamothioyloxy)-5-ethoxycarbonylbenzoic acid
CID 87797414
ethyl 3-ethoxy-5-propanoylbenzoate
CID 134642064
3-(bromomethyl)-5-ethoxycarbonylbenzoic acid
CID 69129934
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
2,6-dimethyl-4-(2-methylpropoxy)benzoic acid
CID 59820032
3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
CID 69129941
3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid
CID 66970051
ethyl 3-amino-5-ethoxybenzoate
CID 58424919

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid?
The IUPAC name of 3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid (CID 67305199) is 3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid?
The canonical SMILES for 3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid is CCOC(=O)c1cc(OCC(C)C)cc(C(=O)O)c1.
What is the InChIKey of 3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid?
The InChIKey is LLOBFDSCBWSZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-4-18-14(17)11-5-10(13(15)16)6-12(7-11)19-8-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,15,16).
What are the key properties of 3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid?
3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid has a molecular weight of 266.29 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid is sourced from PubChem (CID 67305199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).