methyl (E,4R,6S)-2,4,6-trimethyldocos-2-enoate

C26H50O2 — CID 163048839

IUPACmethyl (E,4R,6S)-2,4,6-trimethyldocos-2-enoate
SMILESCCCCCCCCCCCCCCCC[C@H](C)C[C@@H](C)/C=C(\C)C(=O)OC
InChIInChI=1S/C26H50O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)21-24(3)22-25(4)26(27)28-5/h22-24H,6-21H2,1-5H3/b25-22+/t23-,24+/m0/s1
InChIKeyNVAUZWKGQXWJPU-AEUBEQJBSA-N
MW394.68 g/mol
LogP8.64
Rot. Bonds19

About methyl (E,4R,6S)-2,4,6-trimethyldocos-2-enoate

methyl (E,4R,6S)-2,4,6-trimethyldocos-2-enoate (PubChem CID 163048839) has the molecular formula C26H50O2 and a molecular weight of 394.68 g/mol. Its IUPAC name is methyl (E,4R,6S)-2,4,6-trimethyldocos-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R,6S)-2,4,6-trimethyldocos-2-enoate
PubChem CID163048839
Molecular FormulaC26H50O2
Molecular Weight394.68 g/mol
Exact Mass394.38
IUPAC Namemethyl (E,4R,6S)-2,4,6-trimethyldocos-2-enoate
SMILESCCCCCCCCCCCCCCCC[C@H](C)C[C@@H](C)/C=C(\C)C(=O)OC
InChIInChI=1S/C26H50O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)21-24(3)22-25(4)26(27)28-5/h22-24H,6-21H2,1-5H3/b25-22+/t23-,24+/m0/s1
InChIKeyNVAUZWKGQXWJPU-AEUBEQJBSA-N
XLogP8.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.68
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (E,4R,6S)-2,4,6-trimethyldocos-2-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 (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate
CID 162967273
ethyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate
CID 46177857
(4S,6S)-2,4,6-trimethyltetracos-2-enoic acid
CID 91090487
ethyl (E)-2,4-dimethylhenicos-2-enoate
CID 5369344
hexadecyl 2,4-dimethyltetradec-2-enoate
CID 174832460
methyl 3,5-dimethyldodecanoate
CID 56935975
methyl (2R,4S)-2,4-dimethylnonanoate
CID 163049093
methyl 3-methylnonadecanoate
CID 71374081
(4R,6S)-4,6-dimethyldodecane
CID 162976966
6,8-dimethylhexadecane
CID 91185725
methyl 17-methyltetracosanoate
CID 91697154
methyl 7-methyldodecanoate
CID 162457531

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R,6S)-2,4,6-trimethyldocos-2-enoate?
The IUPAC name of methyl (E,4R,6S)-2,4,6-trimethyldocos-2-enoate (CID 163048839) is methyl (E,4R,6S)-2,4,6-trimethyldocos-2-enoate.
What is the SMILES notation for methyl (E,4R,6S)-2,4,6-trimethyldocos-2-enoate?
The canonical SMILES for methyl (E,4R,6S)-2,4,6-trimethyldocos-2-enoate is CCCCCCCCCCCCCCCC[C@H](C)C[C@@H](C)/C=C(\C)C(=O)OC.
What is the InChIKey of methyl (E,4R,6S)-2,4,6-trimethyldocos-2-enoate?
The InChIKey is NVAUZWKGQXWJPU-AEUBEQJBSA-N. The full InChI is InChI=1S/C26H50O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)21-24(3)22-25(4)26(27)28-5/h22-24H,6-21H2,1-5H3/b25-22+/t23-,24+/m0/s1.
What are the key properties of methyl (E,4R,6S)-2,4,6-trimethyldocos-2-enoate?
methyl (E,4R,6S)-2,4,6-trimethyldocos-2-enoate has a molecular weight of 394.68 g/mol, XLogP of 8.64, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R,6S)-2,4,6-trimethyldocos-2-enoate is sourced from PubChem (CID 163048839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).