3-methoxycarbonyl-4-prop-2-enoxybenzoic acid

C12H12O5 — CID 71429807

IUPAC3-methoxycarbonyl-4-prop-2-enoxybenzoic acid
SMILESC=CCOc1ccc(C(=O)O)cc1C(=O)OC
InChIInChI=1S/C12H12O5/c1-3-6-17-10-5-4-8(11(13)14)7-9(10)12(15)16-2/h3-5,7H,1,6H2,2H3,(H,13,14)
InChIKeyOCDLIZZAIDPSCK-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.74
Rot. Bonds5

About 3-methoxycarbonyl-4-prop-2-enoxybenzoic acid

3-methoxycarbonyl-4-prop-2-enoxybenzoic acid (PubChem CID 71429807) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 3-methoxycarbonyl-4-prop-2-enoxybenzoic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-4-prop-2-enoxybenzoic acid
PubChem CID71429807
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name3-methoxycarbonyl-4-prop-2-enoxybenzoic acid
SMILESC=CCOc1ccc(C(=O)O)cc1C(=O)OC
InChIInChI=1S/C12H12O5/c1-3-6-17-10-5-4-8(11(13)14)7-9(10)12(15)16-2/h3-5,7H,1,6H2,2H3,(H,13,14)
InChIKeyOCDLIZZAIDPSCK-UHFFFAOYSA-N
XLogP1.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate
CID 71377210
methyl 3-acetyl-4-prop-2-enoxybenzoate
CID 97033850
methyl 4-prop-2-enoxy-3-prop-2-enylbenzoate
CID 11241748
4-methyl-3-prop-2-enoxybenzoic acid
CID 23510414
methyl 4-fluoro-3-prop-2-enoxybenzoate
CID 67441936
3-methoxycarbonyl-4-sulfanylbenzoic acid
CID 91874282
methyl 5-iodo-2-methyl-4-prop-2-enoxybenzoate
CID 102014904
4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid
CID 174467591
methyl 2-but-3-enoxy-5-methylbenzoate
CID 90317571
methyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate
CID 155887496
methyl 4-amino-5-chloro-2-prop-2-enoxybenzoate
CID 14883224
methyl 5-acetyl-2-pentoxybenzoate
CID 121004853

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-4-prop-2-enoxybenzoic acid?
The IUPAC name of 3-methoxycarbonyl-4-prop-2-enoxybenzoic acid (CID 71429807) is 3-methoxycarbonyl-4-prop-2-enoxybenzoic acid.
What is the SMILES notation for 3-methoxycarbonyl-4-prop-2-enoxybenzoic acid?
The canonical SMILES for 3-methoxycarbonyl-4-prop-2-enoxybenzoic acid is C=CCOc1ccc(C(=O)O)cc1C(=O)OC.
What is the InChIKey of 3-methoxycarbonyl-4-prop-2-enoxybenzoic acid?
The InChIKey is OCDLIZZAIDPSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-3-6-17-10-5-4-8(11(13)14)7-9(10)12(15)16-2/h3-5,7H,1,6H2,2H3,(H,13,14).
What are the key properties of 3-methoxycarbonyl-4-prop-2-enoxybenzoic acid?
3-methoxycarbonyl-4-prop-2-enoxybenzoic acid has a molecular weight of 236.22 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-4-prop-2-enoxybenzoic acid is sourced from PubChem (CID 71429807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).