3-butan-2-yl-4-tridecylphthalic acid

C25H40O4 — CID 69471715

IUPAC3-butan-2-yl-4-tridecylphthalic acid
SMILESCCCCCCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1C(C)CC
InChIInChI=1S/C25H40O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21(24(26)27)23(25(28)29)22(20)19(3)5-2/h17-19H,4-16H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyAVEPUFSCRWFBAJ-UHFFFAOYSA-N
MW404.59 g/mol
LogP7.45
Rot. Bonds16

About 3-butan-2-yl-4-tridecylphthalic acid

3-butan-2-yl-4-tridecylphthalic acid (PubChem CID 69471715) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 3-butan-2-yl-4-tridecylphthalic acid.

Molecular Properties

Compound Name3-butan-2-yl-4-tridecylphthalic acid
PubChem CID69471715
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name3-butan-2-yl-4-tridecylphthalic acid
SMILESCCCCCCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1C(C)CC
InChIInChI=1S/C25H40O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21(24(26)27)23(25(28)29)22(20)19(3)5-2/h17-19H,4-16H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyAVEPUFSCRWFBAJ-UHFFFAOYSA-N
XLogP7.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.45
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-butan-2-yl-4-nonylphthalic acid
CID 69471256
3-butan-2-yl-4-octylphthalic acid
CID 69473429
3-propan-2-yl-4-tetradecylphthalic acid
CID 69477838
4-heptadecyl-3-methylphthalic acid
CID 69470655
3-nonyl-4-octylphthalic acid
CID 54095595
3-(2-methylpropyl)-4-undecylphthalic acid
CID 69470722
4-butan-2-yl-3-heptylphthalic acid
CID 69471939
4-decyl-3-(2-methylpropyl)phthalic acid
CID 69472278
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
3-chloro-4-pentylphthalic acid
CID 175092843
4-ethyl-3-pentadecylphthalic acid
CID 69473605
4-propyl-3-undecylphthalic acid
CID 69473575

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4-tridecylphthalic acid?
The IUPAC name of 3-butan-2-yl-4-tridecylphthalic acid (CID 69471715) is 3-butan-2-yl-4-tridecylphthalic acid.
What is the SMILES notation for 3-butan-2-yl-4-tridecylphthalic acid?
The canonical SMILES for 3-butan-2-yl-4-tridecylphthalic acid is CCCCCCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1C(C)CC.
What is the InChIKey of 3-butan-2-yl-4-tridecylphthalic acid?
The InChIKey is AVEPUFSCRWFBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21(24(26)27)23(25(28)29)22(20)19(3)5-2/h17-19H,4-16H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 3-butan-2-yl-4-tridecylphthalic acid?
3-butan-2-yl-4-tridecylphthalic acid has a molecular weight of 404.59 g/mol, XLogP of 7.45, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4-tridecylphthalic acid is sourced from PubChem (CID 69471715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).