14-heptadecanoyloxyheptadecanoic acid

C34H66O4 — CID 133049107

IUPAC14-heptadecanoyloxyheptadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(=O)OC(CCC)CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C34H66O4/c1-3-5-6-7-8-9-10-11-12-13-18-21-24-27-31-34(37)38-32(28-4-2)29-25-22-19-16-14-15-17-20-23-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)
InChIKeyXPYHFGWTVHDHDJ-UHFFFAOYSA-N
MW538.90 g/mol
LogP11.34
Rot. Bonds31

About 14-heptadecanoyloxyheptadecanoic acid

14-heptadecanoyloxyheptadecanoic acid (PubChem CID 133049107) has the molecular formula C34H66O4 and a molecular weight of 538.90 g/mol. Its IUPAC name is 14-heptadecanoyloxyheptadecanoic acid.

Molecular Properties

Compound Name14-heptadecanoyloxyheptadecanoic acid
PubChem CID133049107
Molecular FormulaC34H66O4
Molecular Weight538.90 g/mol
Exact Mass538.50
IUPAC Name14-heptadecanoyloxyheptadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(=O)OC(CCC)CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C34H66O4/c1-3-5-6-7-8-9-10-11-12-13-18-21-24-27-31-34(37)38-32(28-4-2)29-25-22-19-16-14-15-17-20-23-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)
InChIKeyXPYHFGWTVHDHDJ-UHFFFAOYSA-N
XLogP11.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.90
LogP ≤ 511.34
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

21-tetracosanoyloxytetracosanoic acid
CID 133051713
14-tetradecanoyloxyheptadecanoic acid
CID 133048406
7-hexadecanoyloxydecanoic acid
CID 138202190
11-tetradecanoyloxytetradecanoic acid
CID 133048364
13-tetracosanoyloxyhexadecanoic acid
CID 133051623
5-pentadecanoyloxyoctanoic acid
CID 138222563
7-heptadecanoyloxytridecanoic acid
CID 138133649
7-pentadecanoyloxydodecanoic acid
CID 138199072
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235
17-icosanoyloxydocosanoic acid
CID 133050004
19-icosanoyloxytetracosanoic acid
CID 133050026

Frequently Asked Questions

What is the IUPAC name of 14-heptadecanoyloxyheptadecanoic acid?
The IUPAC name of 14-heptadecanoyloxyheptadecanoic acid (CID 133049107) is 14-heptadecanoyloxyheptadecanoic acid.
What is the SMILES notation for 14-heptadecanoyloxyheptadecanoic acid?
The canonical SMILES for 14-heptadecanoyloxyheptadecanoic acid is CCCCCCCCCCCCCCCCC(=O)OC(CCC)CCCCCCCCCCCCC(=O)O.
What is the InChIKey of 14-heptadecanoyloxyheptadecanoic acid?
The InChIKey is XPYHFGWTVHDHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O4/c1-3-5-6-7-8-9-10-11-12-13-18-21-24-27-31-34(37)38-32(28-4-2)29-25-22-19-16-14-15-17-20-23-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36).
What are the key properties of 14-heptadecanoyloxyheptadecanoic acid?
14-heptadecanoyloxyheptadecanoic acid has a molecular weight of 538.90 g/mol, XLogP of 11.34, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-heptadecanoyloxyheptadecanoic acid is sourced from PubChem (CID 133049107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).