methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate

C28H54O2 — CID 162967273

IUPACmethyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OC
InChIInChI=1S/C28H54O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(2)23-26(3)24-27(4)28(29)30-5/h24-26H,6-23H2,1-5H3/b27-24+/t25-,26-/m0/s1
InChIKeyVOFOBCHAHRPERJ-BGPYFAOKSA-N
MW422.74 g/mol
LogP9.42
Rot. Bonds21

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

methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate (PubChem CID 162967273) has the molecular formula C28H54O2 and a molecular weight of 422.74 g/mol. Its IUPAC name is methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate
PubChem CID162967273
Molecular FormulaC28H54O2
Molecular Weight422.74 g/mol
Exact Mass422.41
IUPAC Namemethyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OC
InChIInChI=1S/C28H54O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(2)23-26(3)24-27(4)28(29)30-5/h24-26H,6-23H2,1-5H3/b27-24+/t25-,26-/m0/s1
InChIKeyVOFOBCHAHRPERJ-BGPYFAOKSA-N
XLogP9.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 59.42
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'}

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Related Compounds

methyl (E,4R,6S)-2,4,6-trimethyldocos-2-enoate
CID 163048839
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,4S,6S)-2,4,6-trimethyltetracos-2-enoate?
The IUPAC name of methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate (CID 162967273) is methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate.
What is the SMILES notation for methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate?
The canonical SMILES for methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate is CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OC.
What is the InChIKey of methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate?
The InChIKey is VOFOBCHAHRPERJ-BGPYFAOKSA-N. The full InChI is InChI=1S/C28H54O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(2)23-26(3)24-27(4)28(29)30-5/h24-26H,6-23H2,1-5H3/b27-24+/t25-,26-/m0/s1.
What are the key properties of methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate?
methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate has a molecular weight of 422.74 g/mol, XLogP of 9.42, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate is sourced from PubChem (CID 162967273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).