3,7,11-trimethyldodecyl (E)-octadec-9-enoate

C33H64O2 — CID 166045700

IUPAC3,7,11-trimethyldodecyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C33H64O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-33(34)35-29-28-32(5)26-22-25-31(4)24-21-23-30(2)3/h13-14,30-32H,6-12,15-29H2,1-5H3/b14-13+
InChIKeyXURWMKWQONCPRJ-BUHFOSPRSA-N
MW492.87 g/mol
LogP11.23
Rot. Bonds26

About 3,7,11-trimethyldodecyl (E)-octadec-9-enoate

3,7,11-trimethyldodecyl (E)-octadec-9-enoate (PubChem CID 166045700) has the molecular formula C33H64O2 and a molecular weight of 492.87 g/mol. Its IUPAC name is 3,7,11-trimethyldodecyl (E)-octadec-9-enoate.

Molecular Properties

Compound Name3,7,11-trimethyldodecyl (E)-octadec-9-enoate
PubChem CID166045700
Molecular FormulaC33H64O2
Molecular Weight492.87 g/mol
Exact Mass492.49
IUPAC Name3,7,11-trimethyldodecyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C33H64O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-33(34)35-29-28-32(5)26-22-25-31(4)24-21-23-30(2)3/h13-14,30-32H,6-12,15-29H2,1-5H3/b14-13+
InChIKeyXURWMKWQONCPRJ-BUHFOSPRSA-N
XLogP11.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.87
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate
CID 91406374
[(3R)-3,7-dimethyloctyl] octadecanoate
CID 98525173
3,7,11,15-tetramethylhexadecyl octanoate
CID 87585610
3-methylbutyl (Z)-hexadec-9-enoate
CID 87383164
7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate
CID 91718434
34-methylpentatriacontyl docos-13-enoate
CID 166098371
32-methyltritriacontyl icos-11-enoate
CID 170564105
35-methylhexatriacontyl icos-13-enoate
CID 170564229
38-methylnonatriacontyl icos-13-enoate
CID 170564197
39-methyltetracontyl (Z)-hexadec-9-enoate
CID 166097674
27-methyloctacosyl (Z)-octadec-9-enoate
CID 166098380
10-methylundecyl octadec-9-enoate
CID 54249293

Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyldodecyl (E)-octadec-9-enoate?
The IUPAC name of 3,7,11-trimethyldodecyl (E)-octadec-9-enoate (CID 166045700) is 3,7,11-trimethyldodecyl (E)-octadec-9-enoate.
What is the SMILES notation for 3,7,11-trimethyldodecyl (E)-octadec-9-enoate?
The canonical SMILES for 3,7,11-trimethyldodecyl (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 3,7,11-trimethyldodecyl (E)-octadec-9-enoate?
The InChIKey is XURWMKWQONCPRJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C33H64O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-33(34)35-29-28-32(5)26-22-25-31(4)24-21-23-30(2)3/h13-14,30-32H,6-12,15-29H2,1-5H3/b14-13+.
What are the key properties of 3,7,11-trimethyldodecyl (E)-octadec-9-enoate?
3,7,11-trimethyldodecyl (E)-octadec-9-enoate has a molecular weight of 492.87 g/mol, XLogP of 11.23, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trimethyldodecyl (E)-octadec-9-enoate is sourced from PubChem (CID 166045700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).