4-propyl-3-undecylphthalic acid

C22H34O4 — CID 69473575

IUPAC4-propyl-3-undecylphthalic acid
SMILESCCCCCCCCCCCc1c(CCC)ccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C22H34O4/c1-3-5-6-7-8-9-10-11-12-14-18-17(13-4-2)15-16-19(21(23)24)20(18)22(25)26/h15-16H,3-14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyUWSGZXADWHXUBM-UHFFFAOYSA-N
MW362.51 g/mol
LogP6.11
Rot. Bonds14

About 4-propyl-3-undecylphthalic acid

4-propyl-3-undecylphthalic acid (PubChem CID 69473575) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 4-propyl-3-undecylphthalic acid.

Molecular Properties

Compound Name4-propyl-3-undecylphthalic acid
PubChem CID69473575
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name4-propyl-3-undecylphthalic acid
SMILESCCCCCCCCCCCc1c(CCC)ccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C22H34O4/c1-3-5-6-7-8-9-10-11-12-14-18-17(13-4-2)15-16-19(21(23)24)20(18)22(25)26/h15-16H,3-14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyUWSGZXADWHXUBM-UHFFFAOYSA-N
XLogP6.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-nonyl-4-octylphthalic acid
CID 54095595
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
4-ethyl-3-pentadecylphthalic acid
CID 69473605
3,4-dioctylphthalic acid;2-methylpropan-2-ol
CID 175089754
3,4-dioctylphthalic acid;furan
CID 174919574
3,4-dibutylphthalic acid;silicic acid
CID 67175411
3-heptadecyl-4-methylphthalic acid
CID 69470656
4-heptadecyl-3-methylphthalic acid
CID 69470655
4-decyl-3-(2-methylpropyl)phthalic acid
CID 69472278
3-(2-methylpropyl)-4-undecylphthalic acid
CID 69470722
didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid
CID 161379743
4-butyl-3-octylphthalic acid;3,4-dibutylphthalic acid;3,4-diethylphthalic acid;3,4-diheptylphthalic acid;3,4-dihexylphthalic acid;3,4-dimethylphthalic acid;3,4-di(nonyl)phthalic acid;2,3-dioctylterephthalic acid;3,4-di(tridecyl)phthalic acid;3,4-di(undecyl)phthalic acid;3-dodecyl-4-undecylphthalic acid
CID 173280143

Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-undecylphthalic acid?
The IUPAC name of 4-propyl-3-undecylphthalic acid (CID 69473575) is 4-propyl-3-undecylphthalic acid.
What is the SMILES notation for 4-propyl-3-undecylphthalic acid?
The canonical SMILES for 4-propyl-3-undecylphthalic acid is CCCCCCCCCCCc1c(CCC)ccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 4-propyl-3-undecylphthalic acid?
The InChIKey is UWSGZXADWHXUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-5-6-7-8-9-10-11-12-14-18-17(13-4-2)15-16-19(21(23)24)20(18)22(25)26/h15-16H,3-14H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 4-propyl-3-undecylphthalic acid?
4-propyl-3-undecylphthalic acid has a molecular weight of 362.51 g/mol, XLogP of 6.11, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-undecylphthalic acid is sourced from PubChem (CID 69473575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).