propane-1,2,3-triol;tridecyl tetradecanoate

C30H62O5 — CID 175204398

IUPACpropane-1,2,3-triol;tridecyl tetradecanoate
SMILESCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC.OCC(O)CO
InChIInChI=1S/C27H54O2.C3H8O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)29-26-24-22-20-18-16-14-12-10-8-6-4-2;4-1-3(6)2-5/h3-26H2,1-2H3;3-6H,1-2H2
InChIKeyFIKSGQZAKHYKBR-UHFFFAOYSA-N
MW502.82 g/mol
LogP7.87
Rot. Bonds26

About propane-1,2,3-triol;tridecyl tetradecanoate

propane-1,2,3-triol;tridecyl tetradecanoate (PubChem CID 175204398) has the molecular formula C30H62O5 and a molecular weight of 502.82 g/mol. Its IUPAC name is propane-1,2,3-triol;tridecyl tetradecanoate.

Molecular Properties

Compound Namepropane-1,2,3-triol;tridecyl tetradecanoate
PubChem CID175204398
Molecular FormulaC30H62O5
Molecular Weight502.82 g/mol
Exact Mass502.46
IUPAC Namepropane-1,2,3-triol;tridecyl tetradecanoate
SMILESCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC.OCC(O)CO
InChIInChI=1S/C27H54O2.C3H8O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)29-26-24-22-20-18-16-14-12-10-8-6-4-2;4-1-3(6)2-5/h3-26H2,1-2H3;3-6H,1-2H2
InChIKeyFIKSGQZAKHYKBR-UHFFFAOYSA-N
XLogP7.87
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.82
LogP ≤ 57.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octadecanoic acid;octadecyl octadecanoate;propane-1,2,3-triol
CID 158538063
propane-1,2,3-triol;undecyl (Z)-octadec-9-enoate
CID 175415759
nonadecyl hexatriacontanoate
CID 168953130
tridecyl icosanoate
CID 54511653
dioctyl pentadecanedioate
CID 87116473
octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855

Frequently Asked Questions

What is the IUPAC name of propane-1,2,3-triol;tridecyl tetradecanoate?
The IUPAC name of propane-1,2,3-triol;tridecyl tetradecanoate (CID 175204398) is propane-1,2,3-triol;tridecyl tetradecanoate.
What is the SMILES notation for propane-1,2,3-triol;tridecyl tetradecanoate?
The canonical SMILES for propane-1,2,3-triol;tridecyl tetradecanoate is CCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC.OCC(O)CO.
What is the InChIKey of propane-1,2,3-triol;tridecyl tetradecanoate?
The InChIKey is FIKSGQZAKHYKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2.C3H8O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)29-26-24-22-20-18-16-14-12-10-8-6-4-2;4-1-3(6)2-5/h3-26H2,1-2H3;3-6H,1-2H2.
What are the key properties of propane-1,2,3-triol;tridecyl tetradecanoate?
propane-1,2,3-triol;tridecyl tetradecanoate has a molecular weight of 502.82 g/mol, XLogP of 7.87, 26 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2,3-triol;tridecyl tetradecanoate is sourced from PubChem (CID 175204398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).