hexatriacontanoic acid

C72H144O4 — CID 87094359

IUPAChexatriacontanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/2C36H72O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h2*2-35H2,1H3,(H,37,38)
InChIKeySAJFOQXQWMFKRS-UHFFFAOYSA-N
MW1073.94 g/mol
LogP26.71
Rot. Bonds68

About hexatriacontanoic acid

hexatriacontanoic acid (PubChem CID 87094359) has the molecular formula C72H144O4 and a molecular weight of 1073.94 g/mol. Its IUPAC name is hexatriacontanoic acid.

Molecular Properties

Compound Namehexatriacontanoic acid
PubChem CID87094359
Molecular FormulaC72H144O4
Molecular Weight1073.94 g/mol
Exact Mass1073.11
IUPAC Namehexatriacontanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/2C36H72O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h2*2-35H2,1H3,(H,37,38)
InChIKeySAJFOQXQWMFKRS-UHFFFAOYSA-N
XLogP26.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds68
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.94
LogP ≤ 526.71
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

bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of hexatriacontanoic acid?
The IUPAC name of hexatriacontanoic acid (CID 87094359) is hexatriacontanoic acid.
What is the SMILES notation for hexatriacontanoic acid?
The canonical SMILES for hexatriacontanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of hexatriacontanoic acid?
The InChIKey is SAJFOQXQWMFKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H72O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h2*2-35H2,1H3,(H,37,38).
What are the key properties of hexatriacontanoic acid?
hexatriacontanoic acid has a molecular weight of 1073.94 g/mol, XLogP of 26.71, 68 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexatriacontanoic acid is sourced from PubChem (CID 87094359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).