13-hexadecanoyloxyoctadecanoate

C34H65O4- — CID 86290203

IUPAC13-hexadecanoyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C34H66O4/c1-3-5-7-8-9-10-11-12-13-17-20-23-27-31-34(37)38-32(28-24-6-4-2)29-25-21-18-15-14-16-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)/p-1
InChIKeyXCOROKUALFOQRK-UHFFFAOYSA-M
MW537.89 g/mol
LogP10.00
Rot. Bonds31

About 13-hexadecanoyloxyoctadecanoate

13-hexadecanoyloxyoctadecanoate (PubChem CID 86290203) has the molecular formula C34H65O4- and a molecular weight of 537.89 g/mol. Its IUPAC name is 13-hexadecanoyloxyoctadecanoate.

Molecular Properties

Compound Name13-hexadecanoyloxyoctadecanoate
PubChem CID86290203
Molecular FormulaC34H65O4-
Molecular Weight537.89 g/mol
Exact Mass537.49
IUPAC Name13-hexadecanoyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C34H66O4/c1-3-5-7-8-9-10-11-12-13-17-20-23-27-31-34(37)38-32(28-24-6-4-2)29-25-21-18-15-14-16-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)/p-1
InChIKeyXCOROKUALFOQRK-UHFFFAOYSA-M
XLogP10.00
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.89
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
nonan-5-yl octanoate
CID 175395766
12-acetyloxyoctadecanoate
CID 23370708
henicosan-11-yl 9-oxooctadecanoate
CID 170650514
diheptadecan-9-yl 8-oxopentadecanedioate
CID 168798841
henicosan-11-yl 7-oxooctadecanoate
CID 171774127

Frequently Asked Questions

What is the IUPAC name of 13-hexadecanoyloxyoctadecanoate?
The IUPAC name of 13-hexadecanoyloxyoctadecanoate (CID 86290203) is 13-hexadecanoyloxyoctadecanoate.
What is the SMILES notation for 13-hexadecanoyloxyoctadecanoate?
The canonical SMILES for 13-hexadecanoyloxyoctadecanoate is CCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)[O-].
What is the InChIKey of 13-hexadecanoyloxyoctadecanoate?
The InChIKey is XCOROKUALFOQRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H66O4/c1-3-5-7-8-9-10-11-12-13-17-20-23-27-31-34(37)38-32(28-24-6-4-2)29-25-21-18-15-14-16-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)/p-1.
What are the key properties of 13-hexadecanoyloxyoctadecanoate?
13-hexadecanoyloxyoctadecanoate has a molecular weight of 537.89 g/mol, XLogP of 10.00, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hexadecanoyloxyoctadecanoate is sourced from PubChem (CID 86290203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).