propane-1,2,3-triol;undecyl (Z)-octadec-9-enoate

C32H64O5 — CID 175415759

IUPACpropane-1,2,3-triol;undecyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCC.OCC(O)CO
InChIInChI=1S/C29H56O2.C3H8O3/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29(30)31-28-26-24-22-20-12-10-8-6-4-2;4-1-3(6)2-5/h15-16H,3-14,17-28H2,1-2H3;3-6H,1-2H2/b16-15-;
InChIKeyICIJFPMPTPPNGO-YFKNTREVSA-N
MW528.86 g/mol
LogP8.43
Rot. Bonds27

About propane-1,2,3-triol;undecyl (Z)-octadec-9-enoate

propane-1,2,3-triol;undecyl (Z)-octadec-9-enoate (PubChem CID 175415759) has the molecular formula C32H64O5 and a molecular weight of 528.86 g/mol. Its IUPAC name is propane-1,2,3-triol;undecyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Namepropane-1,2,3-triol;undecyl (Z)-octadec-9-enoate
PubChem CID175415759
Molecular FormulaC32H64O5
Molecular Weight528.86 g/mol
Exact Mass528.48
IUPAC Namepropane-1,2,3-triol;undecyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCC.OCC(O)CO
InChIInChI=1S/C29H56O2.C3H8O3/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29(30)31-28-26-24-22-20-12-10-8-6-4-2;4-1-3(6)2-5/h15-16H,3-14,17-28H2,1-2H3;3-6H,1-2H2/b16-15-;
InChIKeyICIJFPMPTPPNGO-YFKNTREVSA-N
XLogP8.43
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.86
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propane-1,2,3-triol;tridecyl tetradecanoate
CID 175204398
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187
tetracosyl (Z)-icos-11-enoate
CID 72710761
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639

Frequently Asked Questions

What is the IUPAC name of propane-1,2,3-triol;undecyl (Z)-octadec-9-enoate?
The IUPAC name of propane-1,2,3-triol;undecyl (Z)-octadec-9-enoate (CID 175415759) is propane-1,2,3-triol;undecyl (Z)-octadec-9-enoate.
What is the SMILES notation for propane-1,2,3-triol;undecyl (Z)-octadec-9-enoate?
The canonical SMILES for propane-1,2,3-triol;undecyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCC.OCC(O)CO.
What is the InChIKey of propane-1,2,3-triol;undecyl (Z)-octadec-9-enoate?
The InChIKey is ICIJFPMPTPPNGO-YFKNTREVSA-N. The full InChI is InChI=1S/C29H56O2.C3H8O3/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29(30)31-28-26-24-22-20-12-10-8-6-4-2;4-1-3(6)2-5/h15-16H,3-14,17-28H2,1-2H3;3-6H,1-2H2/b16-15-;.
What are the key properties of propane-1,2,3-triol;undecyl (Z)-octadec-9-enoate?
propane-1,2,3-triol;undecyl (Z)-octadec-9-enoate has a molecular weight of 528.86 g/mol, XLogP of 8.43, 27 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;undecyl (Z)-octadec-9-enoate is sourced from PubChem (CID 175415759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).