2-nonyl-3-pentylterephthalic acid

C22H34O4 — CID 122470238

IUPAC2-nonyl-3-pentylterephthalic acid
SMILESCCCCCCCCCc1c(C(=O)O)ccc(C(=O)O)c1CCCCC
InChIInChI=1S/C22H34O4/c1-3-5-7-8-9-10-12-14-18-17(13-11-6-4-2)19(21(23)24)15-16-20(18)22(25)26/h15-16H,3-14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyDQWLLTMNABNVJT-UHFFFAOYSA-N
MW362.51 g/mol
LogP6.11
Rot. Bonds14

About 2-nonyl-3-pentylterephthalic acid

2-nonyl-3-pentylterephthalic acid (PubChem CID 122470238) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-nonyl-3-pentylterephthalic acid.

Molecular Properties

Compound Name2-nonyl-3-pentylterephthalic acid
PubChem CID122470238
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name2-nonyl-3-pentylterephthalic acid
SMILESCCCCCCCCCc1c(C(=O)O)ccc(C(=O)O)c1CCCCC
InChIInChI=1S/C22H34O4/c1-3-5-7-8-9-10-12-14-18-17(13-11-6-4-2)19(21(23)24)15-16-20(18)22(25)26/h15-16H,3-14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyDQWLLTMNABNVJT-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

2,3-di(icosyl)terephthalic acid
CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464
2,3-diheptyl-4-hydroxybenzoic acid
CID 69402262
2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
CID 151074604
2-(2-ethylhexyl)-3-hexylterephthalic acid
CID 174230250
2,3-bis[(4-hexylphenyl)methyl]terephthalic acid
CID 141067954
3-heptadecyl-4-methylphthalic acid
CID 69470656
iron;1-octylnaphthalene-2-carboxylic acid
CID 159193184
3-(3-carboxy-6-hydroxy-2-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid
CID 70358618
3-(3-carboxy-6-hydroxy-2-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid
CID 70358805
2,3-bis(6-hydroxyhexyl)terephthalic acid
CID 18466289
4-ethyl-3-pentadecylphthalic acid
CID 69473605

Frequently Asked Questions

What is the IUPAC name of 2-nonyl-3-pentylterephthalic acid?
The IUPAC name of 2-nonyl-3-pentylterephthalic acid (CID 122470238) is 2-nonyl-3-pentylterephthalic acid.
What is the SMILES notation for 2-nonyl-3-pentylterephthalic acid?
The canonical SMILES for 2-nonyl-3-pentylterephthalic acid is CCCCCCCCCc1c(C(=O)O)ccc(C(=O)O)c1CCCCC.
What is the InChIKey of 2-nonyl-3-pentylterephthalic acid?
The InChIKey is DQWLLTMNABNVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-5-7-8-9-10-12-14-18-17(13-11-6-4-2)19(21(23)24)15-16-20(18)22(25)26/h15-16H,3-14H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-nonyl-3-pentylterephthalic acid?
2-nonyl-3-pentylterephthalic 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 2-nonyl-3-pentylterephthalic acid is sourced from PubChem (CID 122470238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).