3,5-bis(prop-2-enoxy)benzoic acid

C13H14O4 — CID 3313564

IUPAC3,5-bis(prop-2-enoxy)benzoic acid
SMILESC=CCOc1cc(OCC=C)cc(C(=O)O)c1
InChIInChI=1S/C13H14O4/c1-3-5-16-11-7-10(13(14)15)8-12(9-11)17-6-4-2/h3-4,7-9H,1-2,5-6H2,(H,14,15)
InChIKeyDYXSRNKEBQTTIB-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.51
Rot. Bonds7

About 3,5-bis(prop-2-enoxy)benzoic acid

3,5-bis(prop-2-enoxy)benzoic acid (PubChem CID 3313564) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3,5-bis(prop-2-enoxy)benzoic acid.

Molecular Properties

Compound Name3,5-bis(prop-2-enoxy)benzoic acid
PubChem CID3313564
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name3,5-bis(prop-2-enoxy)benzoic acid
SMILESC=CCOc1cc(OCC=C)cc(C(=O)O)c1
InChIInChI=1S/C13H14O4/c1-3-5-16-11-7-10(13(14)15)8-12(9-11)17-6-4-2/h3-4,7-9H,1-2,5-6H2,(H,14,15)
InChIKeyDYXSRNKEBQTTIB-UHFFFAOYSA-N
XLogP2.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzene;4-prop-2-enoxybenzoic acid
CID 174857047
3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]benzoic acid
CID 101266088
4-hydroxybenzonitrile;4-prop-2-enoxybenzoic acid
CID 175377266
3-pent-4-enoxy-5-(trifluoromethyl)benzoic acid
CID 66818587
4-methyl-3-prop-2-enoxybenzoic acid
CID 23510414
2-amino-5-prop-2-enoxybenzoic acid
CID 57155191
3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid
CID 68685212
bis(3-prop-2-enoxyphenyl) carbonate
CID 175530983
prop-2-enoic acid;prop-2-enoxybenzene
CID 174376278
3,5-bis[3-[(2-oxo-2-prop-2-enoxyethyl)-[3-(prop-2-enoxycarbonylamino)propyl]amino]propoxy]benzoic acid
CID 102170269
5-prop-2-enylbenzene-1,3-dicarboxylic acid
CID 22022689
5-prop-2-enoxybenzene-1,3-dicarbaldehyde
CID 10750177

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(prop-2-enoxy)benzoic acid?
The IUPAC name of 3,5-bis(prop-2-enoxy)benzoic acid (CID 3313564) is 3,5-bis(prop-2-enoxy)benzoic acid.
What is the SMILES notation for 3,5-bis(prop-2-enoxy)benzoic acid?
The canonical SMILES for 3,5-bis(prop-2-enoxy)benzoic acid is C=CCOc1cc(OCC=C)cc(C(=O)O)c1.
What is the InChIKey of 3,5-bis(prop-2-enoxy)benzoic acid?
The InChIKey is DYXSRNKEBQTTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-5-16-11-7-10(13(14)15)8-12(9-11)17-6-4-2/h3-4,7-9H,1-2,5-6H2,(H,14,15).
What are the key properties of 3,5-bis(prop-2-enoxy)benzoic acid?
3,5-bis(prop-2-enoxy)benzoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(prop-2-enoxy)benzoic acid is sourced from PubChem (CID 3313564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).