12-hexadecanoyloxytetracosanoic acid

C40H78O4 — CID 133048932

IUPAC12-hexadecanoyloxytetracosanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)CCCCCCCCCCC(=O)O
InChIInChI=1S/C40H78O4/c1-3-5-7-9-11-13-15-16-17-19-25-29-33-37-40(43)44-38(34-30-26-22-18-14-12-10-8-6-4-2)35-31-27-23-20-21-24-28-32-36-39(41)42/h38H,3-37H2,1-2H3,(H,41,42)
InChIKeyVSQHVCPBPCKOBX-UHFFFAOYSA-N
MW623.06 g/mol
LogP13.68
Rot. Bonds37

About 12-hexadecanoyloxytetracosanoic acid

12-hexadecanoyloxytetracosanoic acid (PubChem CID 133048932) has the molecular formula C40H78O4 and a molecular weight of 623.06 g/mol. Its IUPAC name is 12-hexadecanoyloxytetracosanoic acid.

Molecular Properties

Compound Name12-hexadecanoyloxytetracosanoic acid
PubChem CID133048932
Molecular FormulaC40H78O4
Molecular Weight623.06 g/mol
Exact Mass622.59
IUPAC Name12-hexadecanoyloxytetracosanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)CCCCCCCCCCC(=O)O
InChIInChI=1S/C40H78O4/c1-3-5-7-9-11-13-15-16-17-19-25-29-33-37-40(43)44-38(34-30-26-22-18-14-12-10-8-6-4-2)35-31-27-23-20-21-24-28-32-36-39(41)42/h38H,3-37H2,1-2H3,(H,41,42)
InChIKeyVSQHVCPBPCKOBX-UHFFFAOYSA-N
XLogP13.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.06
LogP ≤ 513.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-tetracosanoyloxytetracosanoic acid
CID 133051703
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235
17-icosanoyloxydocosanoic acid
CID 133050004
19-icosanoyloxytetracosanoic acid
CID 133050026
9-pentadecanoyloxynonadecanoic acid
CID 138160959
9-docosanoyloxynonadecanoic acid
CID 138220014
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688
14-tetracosanoyloxyicosanoic acid
CID 133051669
7-dodecanoyloxydodecanoic acid
CID 138297320
9-hexadecanoyloxydocosanoic acid
CID 133048909

Frequently Asked Questions

What is the IUPAC name of 12-hexadecanoyloxytetracosanoic acid?
The IUPAC name of 12-hexadecanoyloxytetracosanoic acid (CID 133048932) is 12-hexadecanoyloxytetracosanoic acid.
What is the SMILES notation for 12-hexadecanoyloxytetracosanoic acid?
The canonical SMILES for 12-hexadecanoyloxytetracosanoic acid is CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-hexadecanoyloxytetracosanoic acid?
The InChIKey is VSQHVCPBPCKOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O4/c1-3-5-7-9-11-13-15-16-17-19-25-29-33-37-40(43)44-38(34-30-26-22-18-14-12-10-8-6-4-2)35-31-27-23-20-21-24-28-32-36-39(41)42/h38H,3-37H2,1-2H3,(H,41,42).
What are the key properties of 12-hexadecanoyloxytetracosanoic acid?
12-hexadecanoyloxytetracosanoic acid has a molecular weight of 623.06 g/mol, XLogP of 13.68, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hexadecanoyloxytetracosanoic acid is sourced from PubChem (CID 133048932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).