4-ethyl-3-pentadecylphthalic acid

C25H40O4 — CID 69473605

IUPAC4-ethyl-3-pentadecylphthalic acid
SMILESCCCCCCCCCCCCCCCc1c(CC)ccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C25H40O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20(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)
InChIKeySLXOPOSGRNHOHO-UHFFFAOYSA-N
MW404.59 g/mol
LogP7.28
Rot. Bonds17

About 4-ethyl-3-pentadecylphthalic acid

4-ethyl-3-pentadecylphthalic acid (PubChem CID 69473605) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 4-ethyl-3-pentadecylphthalic acid.

Molecular Properties

Compound Name4-ethyl-3-pentadecylphthalic acid
PubChem CID69473605
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name4-ethyl-3-pentadecylphthalic acid
SMILESCCCCCCCCCCCCCCCc1c(CC)ccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C25H40O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20(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)
InChIKeySLXOPOSGRNHOHO-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

3-nonyl-4-octylphthalic acid
CID 54095595
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
3,4-dioctylphthalic acid;furan
CID 174919574
3-heptadecyl-4-methylphthalic acid
CID 69470656
4-ethyl-3-(13-methyltetradecyl)phthalic acid
CID 69475151
4-heptadecyl-3-methylphthalic acid
CID 69470655
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
3,4-dibutylphthalic acid;silicic acid
CID 67175411
3-(2-methylpropyl)-4-undecylphthalic acid
CID 69470722
4-decyl-3-(2-methylpropyl)phthalic acid
CID 69472278

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-pentadecylphthalic acid?
The IUPAC name of 4-ethyl-3-pentadecylphthalic acid (CID 69473605) is 4-ethyl-3-pentadecylphthalic acid.
What is the SMILES notation for 4-ethyl-3-pentadecylphthalic acid?
The canonical SMILES for 4-ethyl-3-pentadecylphthalic acid is CCCCCCCCCCCCCCCc1c(CC)ccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 4-ethyl-3-pentadecylphthalic acid?
The InChIKey is SLXOPOSGRNHOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20(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 4-ethyl-3-pentadecylphthalic acid?
4-ethyl-3-pentadecylphthalic 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 4-ethyl-3-pentadecylphthalic acid is sourced from PubChem (CID 69473605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).