2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-enoate

C19H36O4 — CID 88939235

IUPAC2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-enoate
SMILESC/C(=C\CC(=O)OCC(O)CO)CCCC(C)CCCC(C)C
InChIInChI=1S/C19H36O4/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-19(22)23-14-18(21)13-20/h11,15-16,18,20-21H,5-10,12-14H2,1-4H3/b17-11+
InChIKeyJMWMKDORLZIVQO-GZTJUZNOSA-N
MW328.49 g/mol
LogP3.85
Rot. Bonds13

About 2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-enoate

2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-enoate (PubChem CID 88939235) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-enoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-enoate
PubChem CID88939235
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-enoate
SMILESC/C(=C\CC(=O)OCC(O)CO)CCCC(C)CCCC(C)C
InChIInChI=1S/C19H36O4/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-19(22)23-14-18(21)13-20/h11,15-16,18,20-21H,5-10,12-14H2,1-4H3/b17-11+
InChIKeyJMWMKDORLZIVQO-GZTJUZNOSA-N
XLogP3.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-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

[(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate
CID 141302471
methyl 4,8,12,16-tetramethylheptadec-3-enoate
CID 86672626
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
3-(5,9,13-trimethyltetradec-4-enoxy)propane-1,2-diol
CID 75995743
[(Z)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840687
methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840684
[(2S)-2,3-dihydroxypropyl] 13-methyltetradecanoate
CID 51543807
2,3-dihydroxypropyl 12-methyltridecanoate
CID 10828227
2,3-dihydroxypropyl 13-methyltetradecanoate
CID 10852911
bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate
CID 173326109
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate
CID 89051937
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-enoate?
The IUPAC name of 2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-enoate (CID 88939235) is 2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-enoate.
What is the SMILES notation for 2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-enoate?
The canonical SMILES for 2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-enoate is C/C(=C\CC(=O)OCC(O)CO)CCCC(C)CCCC(C)C.
What is the InChIKey of 2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-enoate?
The InChIKey is JMWMKDORLZIVQO-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H36O4/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-19(22)23-14-18(21)13-20/h11,15-16,18,20-21H,5-10,12-14H2,1-4H3/b17-11+.
What are the key properties of 2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-enoate?
2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-enoate has a molecular weight of 328.49 g/mol, XLogP of 3.85, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-enoate is sourced from PubChem (CID 88939235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).