2-nonyl-4-tridecylpentanedioic acid

C27H52O4 — CID 87929882

IUPAC2-nonyl-4-tridecylpentanedioic acid
SMILESCCCCCCCCCCCCCC(CC(CCCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C27H52O4/c1-3-5-7-9-11-12-13-14-16-18-20-22-25(27(30)31)23-24(26(28)29)21-19-17-15-10-8-6-4-2/h24-25H,3-23H2,1-2H3,(H,28,29)(H,30,31)
InChIKeySQUQMOPTQYVBIN-UHFFFAOYSA-N
MW440.71 g/mol
LogP8.62
Rot. Bonds24

About 2-nonyl-4-tridecylpentanedioic acid

2-nonyl-4-tridecylpentanedioic acid (PubChem CID 87929882) has the molecular formula C27H52O4 and a molecular weight of 440.71 g/mol. Its IUPAC name is 2-nonyl-4-tridecylpentanedioic acid.

Molecular Properties

Compound Name2-nonyl-4-tridecylpentanedioic acid
PubChem CID87929882
Molecular FormulaC27H52O4
Molecular Weight440.71 g/mol
Exact Mass440.39
IUPAC Name2-nonyl-4-tridecylpentanedioic acid
SMILESCCCCCCCCCCCCCC(CC(CCCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C27H52O4/c1-3-5-7-9-11-12-13-14-16-18-20-22-25(27(30)31)23-24(26(28)29)21-19-17-15-10-8-6-4-2/h24-25H,3-23H2,1-2H3,(H,28,29)(H,30,31)
InChIKeySQUQMOPTQYVBIN-UHFFFAOYSA-N
XLogP8.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 58.62
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-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylnonanoic acid
CID 18521424
2-(2,2-dihydroxyethyl)icosanoic acid
CID 20685247

Frequently Asked Questions

What is the IUPAC name of 2-nonyl-4-tridecylpentanedioic acid?
The IUPAC name of 2-nonyl-4-tridecylpentanedioic acid (CID 87929882) is 2-nonyl-4-tridecylpentanedioic acid.
What is the SMILES notation for 2-nonyl-4-tridecylpentanedioic acid?
The canonical SMILES for 2-nonyl-4-tridecylpentanedioic acid is CCCCCCCCCCCCCC(CC(CCCCCCCCC)C(=O)O)C(=O)O.
What is the InChIKey of 2-nonyl-4-tridecylpentanedioic acid?
The InChIKey is SQUQMOPTQYVBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O4/c1-3-5-7-9-11-12-13-14-16-18-20-22-25(27(30)31)23-24(26(28)29)21-19-17-15-10-8-6-4-2/h24-25H,3-23H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-nonyl-4-tridecylpentanedioic acid?
2-nonyl-4-tridecylpentanedioic acid has a molecular weight of 440.71 g/mol, XLogP of 8.62, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonyl-4-tridecylpentanedioic acid is sourced from PubChem (CID 87929882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).