3-nonyl-4-octylphthalic acid

C25H40O4 — CID 54095595

IUPAC3-nonyl-4-octylphthalic acid
SMILESCCCCCCCCCc1c(CCCCCCCC)ccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C25H40O4/c1-3-5-7-9-11-13-15-17-21-20(16-14-12-10-8-6-4-2)18-19-22(24(26)27)23(21)25(28)29/h18-19H,3-17H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyMWWIYAGLIWSNKQ-UHFFFAOYSA-N
MW404.59 g/mol
LogP7.28
Rot. Bonds17

About 3-nonyl-4-octylphthalic acid

3-nonyl-4-octylphthalic acid (PubChem CID 54095595) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 3-nonyl-4-octylphthalic acid.

Molecular Properties

Compound Name3-nonyl-4-octylphthalic acid
PubChem CID54095595
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name3-nonyl-4-octylphthalic acid
SMILESCCCCCCCCCc1c(CCCCCCCC)ccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C25H40O4/c1-3-5-7-9-11-13-15-17-21-20(16-14-12-10-8-6-4-2)18-19-22(24(26)27)23(21)25(28)29/h18-19H,3-17H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyMWWIYAGLIWSNKQ-UHFFFAOYSA-N
XLogP7.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.28
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

bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
4-propyl-3-undecylphthalic acid
CID 69473575
3,4-dioctylphthalic acid;2-methylpropan-2-ol
CID 175089754
4-ethyl-3-pentadecylphthalic acid
CID 69473605
3,4-dioctylphthalic acid;furan
CID 174919574
3,4-dibutylphthalic acid;silicic acid
CID 67175411
4-heptadecyl-3-methylphthalic acid
CID 69470655
3-(2-methylpropyl)-4-undecylphthalic acid
CID 69470722
4-decyl-3-(2-methylpropyl)phthalic acid
CID 69472278
3-heptadecyl-4-methylphthalic acid
CID 69470656
didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid
CID 161379743
2-hydroxy-3,4-di(pentadecyl)benzoic acid
CID 139798783

Frequently Asked Questions

What is the IUPAC name of 3-nonyl-4-octylphthalic acid?
The IUPAC name of 3-nonyl-4-octylphthalic acid (CID 54095595) is 3-nonyl-4-octylphthalic acid.
What is the SMILES notation for 3-nonyl-4-octylphthalic acid?
The canonical SMILES for 3-nonyl-4-octylphthalic acid is CCCCCCCCCc1c(CCCCCCCC)ccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-nonyl-4-octylphthalic acid?
The InChIKey is MWWIYAGLIWSNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-3-5-7-9-11-13-15-17-21-20(16-14-12-10-8-6-4-2)18-19-22(24(26)27)23(21)25(28)29/h18-19H,3-17H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 3-nonyl-4-octylphthalic acid?
3-nonyl-4-octylphthalic acid has a molecular weight of 404.59 g/mol, XLogP of 7.28, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonyl-4-octylphthalic acid is sourced from PubChem (CID 54095595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).