dodecyl (Z)-2,4,6,8-tetramethylhexacos-19-enoate

C42H82O2 — CID 118876492

IUPACdodecyl (Z)-2,4,6,8-tetramethylhexacos-19-enoate
SMILESCCCCCC/C=C\CCCCCCCCCCC(C)CC(C)CC(C)CC(C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C42H82O2/c1-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-38(3)35-39(4)36-40(5)37-41(6)42(43)44-34-32-30-28-26-18-16-14-12-10-8-2/h17,19,38-41H,7-16,18,20-37H2,1-6H3/b19-17-
InChIKeyJPCJJWJAHUCQEC-ZPHPHTNESA-N
MW619.12 g/mol
LogP14.59
Rot. Bonds34

About dodecyl (Z)-2,4,6,8-tetramethylhexacos-19-enoate

dodecyl (Z)-2,4,6,8-tetramethylhexacos-19-enoate (PubChem CID 118876492) has the molecular formula C42H82O2 and a molecular weight of 619.12 g/mol. Its IUPAC name is dodecyl (Z)-2,4,6,8-tetramethylhexacos-19-enoate.

Molecular Properties

Compound Namedodecyl (Z)-2,4,6,8-tetramethylhexacos-19-enoate
PubChem CID118876492
Molecular FormulaC42H82O2
Molecular Weight619.12 g/mol
Exact Mass618.63
IUPAC Namedodecyl (Z)-2,4,6,8-tetramethylhexacos-19-enoate
SMILESCCCCCC/C=C\CCCCCCCCCCC(C)CC(C)CC(C)CC(C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C42H82O2/c1-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-38(3)35-39(4)36-40(5)37-41(6)42(43)44-34-32-30-28-26-18-16-14-12-10-8-2/h17,19,38-41H,7-16,18,20-37H2,1-6H3/b19-17-
InChIKeyJPCJJWJAHUCQEC-ZPHPHTNESA-N
XLogP14.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.12
LogP ≤ 514.59
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'}

Analyze dodecyl (Z)-2,4,6,8-tetramethylhexacos-19-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

pentyl (E)-2,4,6,8-tetramethyltetracos-17-enoate
CID 90426174
butyl (Z)-2,4,6,8-tetramethylhexacos-17-enoate
CID 140702492
butyl 2,4,6,8-tetramethyltriacontanoate
CID 90425788
octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate
CID 162928818
bis(octadec-9-enyl) 2-methylbutanedioate
CID 90756490
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
14-methylhexadecyl (E)-docos-13-enoate
CID 166098058
17-methylnonadecyl docos-13-enoate
CID 166097923
11-methyltridecyl (Z)-hexadec-9-enoate
CID 166097996
19-methylhenicosyl (Z)-hexadec-9-enoate
CID 166098327
15-methylheptadecyl (Z)-octadec-9-enoate
CID 166098449

Frequently Asked Questions

What is the IUPAC name of dodecyl (Z)-2,4,6,8-tetramethylhexacos-19-enoate?
The IUPAC name of dodecyl (Z)-2,4,6,8-tetramethylhexacos-19-enoate (CID 118876492) is dodecyl (Z)-2,4,6,8-tetramethylhexacos-19-enoate.
What is the SMILES notation for dodecyl (Z)-2,4,6,8-tetramethylhexacos-19-enoate?
The canonical SMILES for dodecyl (Z)-2,4,6,8-tetramethylhexacos-19-enoate is CCCCCC/C=C\CCCCCCCCCCC(C)CC(C)CC(C)CC(C)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl (Z)-2,4,6,8-tetramethylhexacos-19-enoate?
The InChIKey is JPCJJWJAHUCQEC-ZPHPHTNESA-N. The full InChI is InChI=1S/C42H82O2/c1-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-38(3)35-39(4)36-40(5)37-41(6)42(43)44-34-32-30-28-26-18-16-14-12-10-8-2/h17,19,38-41H,7-16,18,20-37H2,1-6H3/b19-17-.
What are the key properties of dodecyl (Z)-2,4,6,8-tetramethylhexacos-19-enoate?
dodecyl (Z)-2,4,6,8-tetramethylhexacos-19-enoate has a molecular weight of 619.12 g/mol, XLogP of 14.59, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl (Z)-2,4,6,8-tetramethylhexacos-19-enoate is sourced from PubChem (CID 118876492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).