methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate

C23H44O2 — CID 24840684

IUPACmethyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
SMILESCOC(=O)CC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C23H44O2/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(24)25-6/h17,19-21H,7-16,18H2,1-6H3/b22-17+/t20-,21-/m1/s1
InChIKeyRJEGIONMTWNNPG-DVRMEFSISA-N
MW352.60 g/mol
LogP7.32
Rot. Bonds15

About methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate

methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate (PubChem CID 24840684) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate.

Molecular Properties

Compound Namemethyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
PubChem CID24840684
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Namemethyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
SMILESCOC(=O)CC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C23H44O2/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(24)25-6/h17,19-21H,7-16,18H2,1-6H3/b22-17+/t20-,21-/m1/s1
InChIKeyRJEGIONMTWNNPG-DVRMEFSISA-N
XLogP7.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-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

methyl 4,8,12,16-tetramethylheptadec-3-enoate
CID 86672626
[(Z)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840687
[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (4Z,8E,12E,16E,20E,24Z,28E,32Z,36E)-5,9,13,17,21,25,29,33,37,41-decamethyldotetraconta-4,8,12,16,20,24,28,32,36,40-decaenoate
CID 24837759
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol
CID 162895181
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (E)-7,11,15-trimethyl-3-oxohexadec-6-enoate
CID 122226049
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate
CID 89051937
3,3-dihydroxy-8,12,16,20-tetramethylhenicos-7-en-4-one
CID 175386593
1,2-dihydroxy-7,11,15,19-tetramethylicos-6-en-3-one
CID 175351685
bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate
CID 173326109
(E)-5,9,13,17-tetramethyl-1-nitrosooctadec-4-ene
CID 88939219
2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-enoate
CID 88939235

Frequently Asked Questions

What is the IUPAC name of methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate?
The IUPAC name of methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate (CID 24840684) is methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate.
What is the SMILES notation for methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate?
The canonical SMILES for methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate is COC(=O)CC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate?
The InChIKey is RJEGIONMTWNNPG-DVRMEFSISA-N. The full InChI is InChI=1S/C23H44O2/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(24)25-6/h17,19-21H,7-16,18H2,1-6H3/b22-17+/t20-,21-/m1/s1.
What are the key properties of methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate?
methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate has a molecular weight of 352.60 g/mol, XLogP of 7.32, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate is sourced from PubChem (CID 24840684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).