12-hexyl-2-(2-octyldodecyl)-13-oxotriacontanoic acid

C56H110O3 — CID 87788902

IUPAC12-hexyl-2-(2-octyldodecyl)-13-oxotriacontanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)C(CCCCCC)CCCCCCCCCC(CC(CCCCCCCC)CCCCCCCCCC)C(=O)O
InChIInChI=1S/C56H110O3/c1-5-9-13-17-20-22-23-24-25-26-27-28-33-38-44-50-55(57)53(47-41-16-12-8-4)48-42-36-31-29-32-37-43-49-54(56(58)59)51-52(45-39-34-19-15-11-7-3)46-40-35-30-21-18-14-10-6-2/h52-54H,5-51H2,1-4H3,(H,58,59)
InChIKeyUEXJIDGLVJJUSB-UHFFFAOYSA-N
MW831.49 g/mol
LogP19.90
Rot. Bonds51

About 12-hexyl-2-(2-octyldodecyl)-13-oxotriacontanoic acid

12-hexyl-2-(2-octyldodecyl)-13-oxotriacontanoic acid (PubChem CID 87788902) has the molecular formula C56H110O3 and a molecular weight of 831.49 g/mol. Its IUPAC name is 12-hexyl-2-(2-octyldodecyl)-13-oxotriacontanoic acid.

Molecular Properties

Compound Name12-hexyl-2-(2-octyldodecyl)-13-oxotriacontanoic acid
PubChem CID87788902
Molecular FormulaC56H110O3
Molecular Weight831.49 g/mol
Exact Mass830.85
IUPAC Name12-hexyl-2-(2-octyldodecyl)-13-oxotriacontanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)C(CCCCCC)CCCCCCCCCC(CC(CCCCCCCC)CCCCCCCCCC)C(=O)O
InChIInChI=1S/C56H110O3/c1-5-9-13-17-20-22-23-24-25-26-27-28-33-38-44-50-55(57)53(47-41-16-12-8-4)48-42-36-31-29-32-37-43-49-54(56(58)59)51-52(45-39-34-19-15-11-7-3)46-40-35-30-21-18-14-10-6-2/h52-54H,5-51H2,1-4H3,(H,58,59)
InChIKeyUEXJIDGLVJJUSB-UHFFFAOYSA-N
XLogP19.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds51
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.49
LogP ≤ 519.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-decyl-4-hexyldodecanoic acid
CID 23195131
2-butyl-4-hexyldodecanoic acid
CID 154499879
4-butyl-2-octyldecanoic acid
CID 87603205
2-(2-butyloctyl)pentadecanoic acid
CID 24947833
2-nonyl-4-tridecylpentanedioic acid
CID 87929882
2-(2-butyloctyl)-12-methyltridecanoic acid
CID 24947832
4-ethyl-2-hexyloctanoic acid
CID 23205425
2-methyl-10-(2-propylheptyl)undecanedioic acid
CID 87578743
2-hexylpentacosanoic acid
CID 158257677
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823

Frequently Asked Questions

What is the IUPAC name of 12-hexyl-2-(2-octyldodecyl)-13-oxotriacontanoic acid?
The IUPAC name of 12-hexyl-2-(2-octyldodecyl)-13-oxotriacontanoic acid (CID 87788902) is 12-hexyl-2-(2-octyldodecyl)-13-oxotriacontanoic acid.
What is the SMILES notation for 12-hexyl-2-(2-octyldodecyl)-13-oxotriacontanoic acid?
The canonical SMILES for 12-hexyl-2-(2-octyldodecyl)-13-oxotriacontanoic acid is CCCCCCCCCCCCCCCCCC(=O)C(CCCCCC)CCCCCCCCCC(CC(CCCCCCCC)CCCCCCCCCC)C(=O)O.
What is the InChIKey of 12-hexyl-2-(2-octyldodecyl)-13-oxotriacontanoic acid?
The InChIKey is UEXJIDGLVJJUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H110O3/c1-5-9-13-17-20-22-23-24-25-26-27-28-33-38-44-50-55(57)53(47-41-16-12-8-4)48-42-36-31-29-32-37-43-49-54(56(58)59)51-52(45-39-34-19-15-11-7-3)46-40-35-30-21-18-14-10-6-2/h52-54H,5-51H2,1-4H3,(H,58,59).
What are the key properties of 12-hexyl-2-(2-octyldodecyl)-13-oxotriacontanoic acid?
12-hexyl-2-(2-octyldodecyl)-13-oxotriacontanoic acid has a molecular weight of 831.49 g/mol, XLogP of 19.90, 51 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hexyl-2-(2-octyldodecyl)-13-oxotriacontanoic acid is sourced from PubChem (CID 87788902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).