[(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (Z)-octadec-9-enoate

C31H52O6 — CID 102489025

IUPAC[(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (Z)-octadec-9-enoate
SMILESC/C=C(\C)C(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)/C(C)=C/C
InChIInChI=1S/C31H52O6/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)35-24-28(37-31(34)27(5)8-3)25-36-30(33)26(4)7-2/h7-8,15-16,28H,6,9-14,17-25H2,1-5H3/b16-15-,26-7+,27-8+/t28-/m1/s1
InChIKeyPNDBQQWQICNMAP-PLLQWVPGSA-N
MW520.75 g/mol
LogP7.95
Rot. Bonds22

About [(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (Z)-octadec-9-enoate

[(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (Z)-octadec-9-enoate (PubChem CID 102489025) has the molecular formula C31H52O6 and a molecular weight of 520.75 g/mol. Its IUPAC name is [(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (Z)-octadec-9-enoate
PubChem CID102489025
Molecular FormulaC31H52O6
Molecular Weight520.75 g/mol
Exact Mass520.38
IUPAC Name[(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (Z)-octadec-9-enoate
SMILESC/C=C(\C)C(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)/C(C)=C/C
InChIInChI=1S/C31H52O6/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)35-24-28(37-31(34)27(5)8-3)25-36-30(33)26(4)7-2/h7-8,15-16,28H,6,9-14,17-25H2,1-5H3/b16-15-,26-7+,27-8+/t28-/m1/s1
InChIKeyPNDBQQWQICNMAP-PLLQWVPGSA-N
XLogP7.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.75
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (Z)-octadec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Triolein
CID 5497163
Trilinolein
CID 5322095
Glyceryl Trierucate
CID 5463075
Trilinolenin
CID 5462874
Tripalmitolein
CID 9543989
1,3-Dipalmitoyl-2-oleoylglycerol
CID 11308890
1,2-Dioleoyl-3-palmitoylglycerol
CID 25240174
Triglyceride OLO,sn
CID 10854964
1,3-Distearoyl-2-oleoylglycerol
CID 13183956
1,3-Linolein-2-olein
CID 11007443
Tri-10(Z)-Nonadecenoin
CID 14029830
1,2-dihexadecanoyl-3-(9Z-octadecenoyl)-sn-glycerol
CID 25240460

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (Z)-octadec-9-enoate?
The IUPAC name of [(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (Z)-octadec-9-enoate (CID 102489025) is [(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (Z)-octadec-9-enoate is C/C=C(\C)C(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)/C(C)=C/C.
What is the InChIKey of [(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (Z)-octadec-9-enoate?
The InChIKey is PNDBQQWQICNMAP-PLLQWVPGSA-N. The full InChI is InChI=1S/C31H52O6/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)35-24-28(37-31(34)27(5)8-3)25-36-30(33)26(4)7-2/h7-8,15-16,28H,6,9-14,17-25H2,1-5H3/b16-15-,26-7+,27-8+/t28-/m1/s1.
What are the key properties of [(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (Z)-octadec-9-enoate?
[(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (Z)-octadec-9-enoate has a molecular weight of 520.75 g/mol, XLogP of 7.95, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-bis[[(E)-2-methylbut-2-enoyl]oxy]propyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 102489025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).