12-icosanoyloxydocosanoic acid

C42H82O4 — CID 133049999

IUPAC12-icosanoyloxydocosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCCCCC(=O)O
InChIInChI=1S/C42H82O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-27-31-35-39-42(45)46-40(36-32-28-24-12-10-8-6-4-2)37-33-29-25-22-23-26-30-34-38-41(43)44/h40H,3-39H2,1-2H3,(H,43,44)
InChIKeyNPMRRKVAMZDPJY-UHFFFAOYSA-N
MW651.11 g/mol
LogP14.46
Rot. Bonds39

About 12-icosanoyloxydocosanoic acid

12-icosanoyloxydocosanoic acid (PubChem CID 133049999) has the molecular formula C42H82O4 and a molecular weight of 651.11 g/mol. Its IUPAC name is 12-icosanoyloxydocosanoic acid.

Molecular Properties

Compound Name12-icosanoyloxydocosanoic acid
PubChem CID133049999
Molecular FormulaC42H82O4
Molecular Weight651.11 g/mol
Exact Mass650.62
IUPAC Name12-icosanoyloxydocosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCCCCC(=O)O
InChIInChI=1S/C42H82O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-27-31-35-39-42(45)46-40(36-32-28-24-12-10-8-6-4-2)37-33-29-25-22-23-26-30-34-38-41(43)44/h40H,3-39H2,1-2H3,(H,43,44)
InChIKeyNPMRRKVAMZDPJY-UHFFFAOYSA-N
XLogP14.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.11
LogP ≤ 514.46
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
12-hexadecanoyloxytetracosanoic acid
CID 133048932

Frequently Asked Questions

What is the IUPAC name of 12-icosanoyloxydocosanoic acid?
The IUPAC name of 12-icosanoyloxydocosanoic acid (CID 133049999) is 12-icosanoyloxydocosanoic acid.
What is the SMILES notation for 12-icosanoyloxydocosanoic acid?
The canonical SMILES for 12-icosanoyloxydocosanoic acid is CCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-icosanoyloxydocosanoic acid?
The InChIKey is NPMRRKVAMZDPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-27-31-35-39-42(45)46-40(36-32-28-24-12-10-8-6-4-2)37-33-29-25-22-23-26-30-34-38-41(43)44/h40H,3-39H2,1-2H3,(H,43,44).
What are the key properties of 12-icosanoyloxydocosanoic acid?
12-icosanoyloxydocosanoic acid has a molecular weight of 651.11 g/mol, XLogP of 14.46, 39 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-icosanoyloxydocosanoic acid is sourced from PubChem (CID 133049999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).