6-icosanoyloxyheptadecanoic acid

C37H72O4 — CID 133049945

IUPAC6-icosanoyloxyheptadecanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCC(=O)O
InChIInChI=1S/C37H72O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-34-37(40)41-35(32-29-30-33-36(38)39)31-27-25-23-21-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,38,39)
InChIKeyNBXQYUUBIAPFAT-UHFFFAOYSA-N
MW580.98 g/mol
LogP12.51
Rot. Bonds34

About 6-icosanoyloxyheptadecanoic acid

6-icosanoyloxyheptadecanoic acid (PubChem CID 133049945) has the molecular formula C37H72O4 and a molecular weight of 580.98 g/mol. Its IUPAC name is 6-icosanoyloxyheptadecanoic acid.

Molecular Properties

Compound Name6-icosanoyloxyheptadecanoic acid
PubChem CID133049945
Molecular FormulaC37H72O4
Molecular Weight580.98 g/mol
Exact Mass580.54
IUPAC Name6-icosanoyloxyheptadecanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCC(=O)O
InChIInChI=1S/C37H72O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-34-37(40)41-35(32-29-30-33-36(38)39)31-27-25-23-21-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,38,39)
InChIKeyNBXQYUUBIAPFAT-UHFFFAOYSA-N
XLogP12.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.98
LogP ≤ 512.51
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 6-icosanoyloxyheptadecanoic acid?
The IUPAC name of 6-icosanoyloxyheptadecanoic acid (CID 133049945) is 6-icosanoyloxyheptadecanoic acid.
What is the SMILES notation for 6-icosanoyloxyheptadecanoic acid?
The canonical SMILES for 6-icosanoyloxyheptadecanoic acid is CCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCC(=O)O.
What is the InChIKey of 6-icosanoyloxyheptadecanoic acid?
The InChIKey is NBXQYUUBIAPFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-34-37(40)41-35(32-29-30-33-36(38)39)31-27-25-23-21-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,38,39).
What are the key properties of 6-icosanoyloxyheptadecanoic acid?
6-icosanoyloxyheptadecanoic acid has a molecular weight of 580.98 g/mol, XLogP of 12.51, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-icosanoyloxyheptadecanoic acid is sourced from PubChem (CID 133049945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).