methyl 13-hexadecanoyloxyoctadecanoate

C35H68O4 — CID 175533930

IUPACmethyl 13-hexadecanoyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)OC
InChIInChI=1S/C35H68O4/c1-4-6-8-9-10-11-12-13-14-17-21-24-28-32-35(37)39-33(29-25-7-5-2)30-26-22-19-16-15-18-20-23-27-31-34(36)38-3/h33H,4-32H2,1-3H3
InChIKeyPFFHABJNHNSIED-UHFFFAOYSA-N
MW552.93 g/mol
LogP11.42
Rot. Bonds31

About methyl 13-hexadecanoyloxyoctadecanoate

methyl 13-hexadecanoyloxyoctadecanoate (PubChem CID 175533930) has the molecular formula C35H68O4 and a molecular weight of 552.93 g/mol. Its IUPAC name is methyl 13-hexadecanoyloxyoctadecanoate.

Molecular Properties

Compound Namemethyl 13-hexadecanoyloxyoctadecanoate
PubChem CID175533930
Molecular FormulaC35H68O4
Molecular Weight552.93 g/mol
Exact Mass552.51
IUPAC Namemethyl 13-hexadecanoyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)OC
InChIInChI=1S/C35H68O4/c1-4-6-8-9-10-11-12-13-14-17-21-24-28-32-35(37)39-33(29-25-7-5-2)30-26-22-19-16-15-18-20-23-27-31-34(36)38-3/h33H,4-32H2,1-3H3
InChIKeyPFFHABJNHNSIED-UHFFFAOYSA-N
XLogP11.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.93
LogP ≤ 511.42
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

(18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate
CID 88854004
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
dodecan-5-yl nonanoate
CID 86190865
undecan-5-yl hexanoate
CID 89466850
methyl (13R)-13-methoxynonadecanoate
CID 163048020
nonan-5-yl octanoate
CID 175395766
methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511
henicosan-11-yl 9-oxooctadecanoate
CID 170650514

Frequently Asked Questions

What is the IUPAC name of methyl 13-hexadecanoyloxyoctadecanoate?
The IUPAC name of methyl 13-hexadecanoyloxyoctadecanoate (CID 175533930) is methyl 13-hexadecanoyloxyoctadecanoate.
What is the SMILES notation for methyl 13-hexadecanoyloxyoctadecanoate?
The canonical SMILES for methyl 13-hexadecanoyloxyoctadecanoate is CCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 13-hexadecanoyloxyoctadecanoate?
The InChIKey is PFFHABJNHNSIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68O4/c1-4-6-8-9-10-11-12-13-14-17-21-24-28-32-35(37)39-33(29-25-7-5-2)30-26-22-19-16-15-18-20-23-27-31-34(36)38-3/h33H,4-32H2,1-3H3.
What are the key properties of methyl 13-hexadecanoyloxyoctadecanoate?
methyl 13-hexadecanoyloxyoctadecanoate has a molecular weight of 552.93 g/mol, XLogP of 11.42, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-hexadecanoyloxyoctadecanoate is sourced from PubChem (CID 175533930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).