decan-2-yl tetradecanoate;bis(propane-1,2,3-triol)

C30H64O8 — CID 174472710

IUPACdecan-2-yl tetradecanoate;bis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCC.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C24H48O2.2C3H8O3/c1-4-6-8-10-12-13-14-15-16-18-20-22-24(25)26-23(3)21-19-17-11-9-7-5-2;2*4-1-3(6)2-5/h23H,4-22H2,1-3H3;2*3-6H,1-2H2
InChIKeyCLGKPXDZOISGEP-UHFFFAOYSA-N
MW552.83 g/mol
LogP5.03
Rot. Bonds24

About decan-2-yl tetradecanoate;bis(propane-1,2,3-triol)

decan-2-yl tetradecanoate;bis(propane-1,2,3-triol) (PubChem CID 174472710) has the molecular formula C30H64O8 and a molecular weight of 552.83 g/mol. Its IUPAC name is decan-2-yl tetradecanoate;bis(propane-1,2,3-triol).

Molecular Properties

Compound Namedecan-2-yl tetradecanoate;bis(propane-1,2,3-triol)
PubChem CID174472710
Molecular FormulaC30H64O8
Molecular Weight552.83 g/mol
Exact Mass552.46
IUPAC Namedecan-2-yl tetradecanoate;bis(propane-1,2,3-triol)
SMILESCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCC.OCC(O)CO.OCC(O)CO
InChIInChI=1S/C24H48O2.2C3H8O3/c1-4-6-8-10-12-13-14-15-16-18-20-22-24(25)26-23(3)21-19-17-11-9-7-5-2;2*4-1-3(6)2-5/h23H,4-22H2,1-3H3;2*3-6H,1-2H2
InChIKeyCLGKPXDZOISGEP-UHFFFAOYSA-N
XLogP5.03
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.83
LogP ≤ 55.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

15,16-dihydroxyhexadecan-2-yl tetradecanoate
CID 87457029
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
2-butyloctan-1-ol;octan-2-yl dodecanoate
CID 175009074
CID 165051980
CID 165051980
23-docosanoyloxytetracosanoic acid
CID 133050807
tetradecan-2-yl 6-bromohexanoate
CID 534466
hexadecanoic acid;octan-2-yl decanoate
CID 175161425

Frequently Asked Questions

What is the IUPAC name of decan-2-yl tetradecanoate;bis(propane-1,2,3-triol)?
The IUPAC name of decan-2-yl tetradecanoate;bis(propane-1,2,3-triol) (CID 174472710) is decan-2-yl tetradecanoate;bis(propane-1,2,3-triol).
What is the SMILES notation for decan-2-yl tetradecanoate;bis(propane-1,2,3-triol)?
The canonical SMILES for decan-2-yl tetradecanoate;bis(propane-1,2,3-triol) is CCCCCCCCCCCCCC(=O)OC(C)CCCCCCCC.OCC(O)CO.OCC(O)CO.
What is the InChIKey of decan-2-yl tetradecanoate;bis(propane-1,2,3-triol)?
The InChIKey is CLGKPXDZOISGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2.2C3H8O3/c1-4-6-8-10-12-13-14-15-16-18-20-22-24(25)26-23(3)21-19-17-11-9-7-5-2;2*4-1-3(6)2-5/h23H,4-22H2,1-3H3;2*3-6H,1-2H2.
What are the key properties of decan-2-yl tetradecanoate;bis(propane-1,2,3-triol)?
decan-2-yl tetradecanoate;bis(propane-1,2,3-triol) has a molecular weight of 552.83 g/mol, XLogP of 5.03, 24 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for decan-2-yl tetradecanoate;bis(propane-1,2,3-triol) is sourced from PubChem (CID 174472710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).