3,4-bis(3-ethenoxypropyl)phthalic acid

C18H22O6 — CID 90257138

IUPAC3,4-bis(3-ethenoxypropyl)phthalic acid
SMILESC=COCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCOC=C
InChIInChI=1S/C18H22O6/c1-3-23-11-5-7-13-9-10-15(17(19)20)16(18(21)22)14(13)8-6-12-24-4-2/h3-4,9-10H,1-2,5-8,11-12H2,(H,19,20)(H,21,22)
InChIKeyAETPGZODFUFKFC-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.27
Rot. Bonds12

About 3,4-bis(3-ethenoxypropyl)phthalic acid

3,4-bis(3-ethenoxypropyl)phthalic acid (PubChem CID 90257138) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is 3,4-bis(3-ethenoxypropyl)phthalic acid.

Molecular Properties

Compound Name3,4-bis(3-ethenoxypropyl)phthalic acid
PubChem CID90257138
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name3,4-bis(3-ethenoxypropyl)phthalic acid
SMILESC=COCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCOC=C
InChIInChI=1S/C18H22O6/c1-3-23-11-5-7-13-9-10-15(17(19)20)16(18(21)22)14(13)8-6-12-24-4-2/h3-4,9-10H,1-2,5-8,11-12H2,(H,19,20)(H,21,22)
InChIKeyAETPGZODFUFKFC-UHFFFAOYSA-N
XLogP3.27
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-nonyl-4-octylphthalic acid
CID 54095595
3,4-dibutylphthalic acid;silicic acid
CID 67175411
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
4,5,6-tris(4-ethenoxybutyl)benzene-1,2,3-tricarboxylic acid
CID 87469826
4-propyl-3-undecylphthalic acid
CID 69473575
3,4-dioctylphthalic acid;2-methylpropan-2-ol
CID 175089754
didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid
CID 161379743
4-ethyl-3-pentadecylphthalic acid
CID 69473605
bis[4-chloro-2-(3-ethenoxypropyl)phenyl]methanone
CID 67709885
3,4-bis(3-naphthalen-2-ylsulfanylpropyl)phthalic acid
CID 54209414
3,4-dioctylphthalic acid;furan
CID 174919574
2,4-bis[3-(2-hydroxyethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid
CID 101322125

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3-ethenoxypropyl)phthalic acid?
The IUPAC name of 3,4-bis(3-ethenoxypropyl)phthalic acid (CID 90257138) is 3,4-bis(3-ethenoxypropyl)phthalic acid.
What is the SMILES notation for 3,4-bis(3-ethenoxypropyl)phthalic acid?
The canonical SMILES for 3,4-bis(3-ethenoxypropyl)phthalic acid is C=COCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCOC=C.
What is the InChIKey of 3,4-bis(3-ethenoxypropyl)phthalic acid?
The InChIKey is AETPGZODFUFKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6/c1-3-23-11-5-7-13-9-10-15(17(19)20)16(18(21)22)14(13)8-6-12-24-4-2/h3-4,9-10H,1-2,5-8,11-12H2,(H,19,20)(H,21,22).
What are the key properties of 3,4-bis(3-ethenoxypropyl)phthalic acid?
3,4-bis(3-ethenoxypropyl)phthalic acid has a molecular weight of 334.37 g/mol, XLogP of 3.27, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3-ethenoxypropyl)phthalic acid is sourced from PubChem (CID 90257138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).