3,5-dioctylphthalic acid;pyridine

C29H43NO4 — CID 174584296

IUPAC3,5-dioctylphthalic acid;pyridine
SMILESCCCCCCCCc1cc(CCCCCCCC)c(C(=O)O)c(C(=O)O)c1.c1ccncc1
InChIInChI=1S/C24H38O4.C5H5N/c1-3-5-7-9-11-13-15-19-17-20(16-14-12-10-8-6-4-2)22(24(27)28)21(18-19)23(25)26;1-2-4-6-5-3-1/h17-18H,3-16H2,1-2H3,(H,25,26)(H,27,28);1-5H
InChIKeySGDFOVLUEMTKJA-UHFFFAOYSA-N
MW469.67 g/mol
LogP7.97
Rot. Bonds16

About 3,5-dioctylphthalic acid;pyridine

3,5-dioctylphthalic acid;pyridine (PubChem CID 174584296) has the molecular formula C29H43NO4 and a molecular weight of 469.67 g/mol. Its IUPAC name is 3,5-dioctylphthalic acid;pyridine.

Molecular Properties

Compound Name3,5-dioctylphthalic acid;pyridine
PubChem CID174584296
Molecular FormulaC29H43NO4
Molecular Weight469.67 g/mol
Exact Mass469.32
IUPAC Name3,5-dioctylphthalic acid;pyridine
SMILESCCCCCCCCc1cc(CCCCCCCC)c(C(=O)O)c(C(=O)O)c1.c1ccncc1
InChIInChI=1S/C24H38O4.C5H5N/c1-3-5-7-9-11-13-15-19-17-20(16-14-12-10-8-6-4-2)22(24(27)28)21(18-19)23(25)26;1-2-4-6-5-3-1/h17-18H,3-16H2,1-2H3,(H,25,26)(H,27,28);1-5H
InChIKeySGDFOVLUEMTKJA-UHFFFAOYSA-N
XLogP7.97
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3,5-dioctylbenzoic acid;zinc
CID 170425717
2-fluoro-3,5-dipentylbenzoic acid
CID 130263525
2-iodyl-3,5-dioctadecylbenzoic acid
CID 23357330
3-dodecylphthalic acid
CID 19855185
2,4-dimethyl-6-octylbenzoic acid
CID 19963890
3-tetradecylphthalic acid
CID 22912670
dodecylbenzene;pyridine
CID 174718010
4-hexylpyridine-3-carboxylic acid
CID 54526352
6-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid
CID 19899365
calcium bis(2-carboxy-4-hexadecylphenolate)
CID 54702490
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
3,5-dihexylbenzoic acid
CID 141246135

Frequently Asked Questions

What is the IUPAC name of 3,5-dioctylphthalic acid;pyridine?
The IUPAC name of 3,5-dioctylphthalic acid;pyridine (CID 174584296) is 3,5-dioctylphthalic acid;pyridine.
What is the SMILES notation for 3,5-dioctylphthalic acid;pyridine?
The canonical SMILES for 3,5-dioctylphthalic acid;pyridine is CCCCCCCCc1cc(CCCCCCCC)c(C(=O)O)c(C(=O)O)c1.c1ccncc1.
What is the InChIKey of 3,5-dioctylphthalic acid;pyridine?
The InChIKey is SGDFOVLUEMTKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C5H5N/c1-3-5-7-9-11-13-15-19-17-20(16-14-12-10-8-6-4-2)22(24(27)28)21(18-19)23(25)26;1-2-4-6-5-3-1/h17-18H,3-16H2,1-2H3,(H,25,26)(H,27,28);1-5H.
What are the key properties of 3,5-dioctylphthalic acid;pyridine?
3,5-dioctylphthalic acid;pyridine has a molecular weight of 469.67 g/mol, XLogP of 7.97, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioctylphthalic acid;pyridine is sourced from PubChem (CID 174584296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).