2-octanoylhexadecanoic acid

C24H46O3 — CID 159011592

IUPAC2-octanoylhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(C(=O)O)C(=O)CCCCCCC
InChIInChI=1S/C24H46O3/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-22(24(26)27)23(25)21-19-16-8-6-4-2/h22H,3-21H2,1-2H3,(H,26,27)
InChIKeyJSOBRBMCPIATNH-UHFFFAOYSA-N
MW382.63 g/mol
LogP7.71
Rot. Bonds21

About 2-octanoylhexadecanoic acid

2-octanoylhexadecanoic acid (PubChem CID 159011592) has the molecular formula C24H46O3 and a molecular weight of 382.63 g/mol. Its IUPAC name is 2-octanoylhexadecanoic acid.

Molecular Properties

Compound Name2-octanoylhexadecanoic acid
PubChem CID159011592
Molecular FormulaC24H46O3
Molecular Weight382.63 g/mol
Exact Mass382.34
IUPAC Name2-octanoylhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(C(=O)O)C(=O)CCCCCCC
InChIInChI=1S/C24H46O3/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-22(24(26)27)23(25)21-19-16-8-6-4-2/h22H,3-21H2,1-2H3,(H,26,27)
InChIKeyJSOBRBMCPIATNH-UHFFFAOYSA-N
XLogP7.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-dodecyl-18-methyl-3-oxononadecanoic acid
CID 141083488
13-pentadecylheptacosane-12,14-dione
CID 141100144
2,4-dihexadecyl-3,5-dioxodocosanoic acid
CID 87909496
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
2-(5-methylhexanoyl)undecanoic acid
CID 174761458
17-butyltritriacontane-16,18-dione
CID 173360243
2-[(Z)-octadec-9-enoyl]decanedioic acid
CID 174792451
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid
CID 174849935
2-ethyl-3-oxoicosanoic acid
CID 57213641

Frequently Asked Questions

What is the IUPAC name of 2-octanoylhexadecanoic acid?
The IUPAC name of 2-octanoylhexadecanoic acid (CID 159011592) is 2-octanoylhexadecanoic acid.
What is the SMILES notation for 2-octanoylhexadecanoic acid?
The canonical SMILES for 2-octanoylhexadecanoic acid is CCCCCCCCCCCCCCC(C(=O)O)C(=O)CCCCCCC.
What is the InChIKey of 2-octanoylhexadecanoic acid?
The InChIKey is JSOBRBMCPIATNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O3/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-22(24(26)27)23(25)21-19-16-8-6-4-2/h22H,3-21H2,1-2H3,(H,26,27).
What are the key properties of 2-octanoylhexadecanoic acid?
2-octanoylhexadecanoic acid has a molecular weight of 382.63 g/mol, XLogP of 7.71, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octanoylhexadecanoic acid is sourced from PubChem (CID 159011592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).