2-ethoxycarbonyl-5-prop-2-ynoxybenzoic acid

C13H12O5 — CID 87472600

IUPAC2-ethoxycarbonyl-5-prop-2-ynoxybenzoic acid
SMILESC#CCOc1ccc(C(=O)OCC)c(C(=O)O)c1
InChIInChI=1S/C13H12O5/c1-3-7-18-9-5-6-10(13(16)17-4-2)11(8-9)12(14)15/h1,5-6,8H,4,7H2,2H3,(H,14,15)
InChIKeyDQCMOQQHNDDQNV-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.57
Rot. Bonds5

About 2-ethoxycarbonyl-5-prop-2-ynoxybenzoic acid

2-ethoxycarbonyl-5-prop-2-ynoxybenzoic acid (PubChem CID 87472600) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 2-ethoxycarbonyl-5-prop-2-ynoxybenzoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-5-prop-2-ynoxybenzoic acid
PubChem CID87472600
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name2-ethoxycarbonyl-5-prop-2-ynoxybenzoic acid
SMILESC#CCOc1ccc(C(=O)OCC)c(C(=O)O)c1
InChIInChI=1S/C13H12O5/c1-3-7-18-9-5-6-10(13(16)17-4-2)11(8-9)12(14)15/h1,5-6,8H,4,7H2,2H3,(H,14,15)
InChIKeyDQCMOQQHNDDQNV-UHFFFAOYSA-N
XLogP1.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
methyl 2-hydroxy-5-prop-2-ynoxybenzoate
CID 10081702
2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879093
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928
4-hydroxy-2-prop-2-ynoxybenzoic acid
CID 156621026
2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
CID 174563533
sodium;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride
CID 175079130
ethyl 2-(4-prop-2-ynoxyphenyl)sulfonylacetate
CID 11219782
methyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate
CID 156508031
ethyl 2-amino-5-(3-methylbutoxy)benzoate
CID 61307572
[2,4-bis(prop-2-ynoxy)phenyl]-phenylmethanone
CID 154134222
2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid
CID 58264604

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-5-prop-2-ynoxybenzoic acid?
The IUPAC name of 2-ethoxycarbonyl-5-prop-2-ynoxybenzoic acid (CID 87472600) is 2-ethoxycarbonyl-5-prop-2-ynoxybenzoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-5-prop-2-ynoxybenzoic acid?
The canonical SMILES for 2-ethoxycarbonyl-5-prop-2-ynoxybenzoic acid is C#CCOc1ccc(C(=O)OCC)c(C(=O)O)c1.
What is the InChIKey of 2-ethoxycarbonyl-5-prop-2-ynoxybenzoic acid?
The InChIKey is DQCMOQQHNDDQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-3-7-18-9-5-6-10(13(16)17-4-2)11(8-9)12(14)15/h1,5-6,8H,4,7H2,2H3,(H,14,15).
What are the key properties of 2-ethoxycarbonyl-5-prop-2-ynoxybenzoic acid?
2-ethoxycarbonyl-5-prop-2-ynoxybenzoic acid has a molecular weight of 248.23 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-5-prop-2-ynoxybenzoic acid is sourced from PubChem (CID 87472600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).