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

C29H56O2 — CID 46177857

IUPACethyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C29H56O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(3)24-27(4)25-28(5)29(30)31-7-2/h25-27H,6-24H2,1-5H3/b28-25+/t26-,27-/m0/s1
InChIKeyCIPVLKJHJLOJQG-MSFYPYCISA-N
MW436.77 g/mol
LogP9.81
Rot. Bonds22

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

ethyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate (PubChem CID 46177857) has the molecular formula C29H56O2 and a molecular weight of 436.77 g/mol. Its IUPAC name is ethyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate
PubChem CID46177857
Molecular FormulaC29H56O2
Molecular Weight436.77 g/mol
Exact Mass436.43
IUPAC Nameethyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C29H56O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(3)24-27(4)25-28(5)29(30)31-7-2/h25-27H,6-24H2,1-5H3/b28-25+/t26-,27-/m0/s1
InChIKeyCIPVLKJHJLOJQG-MSFYPYCISA-N
XLogP9.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.77
LogP ≤ 59.81
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

ethyl (E)-2,4-dimethylhenicos-2-enoate
CID 5369344
methyl (E,4R,6S)-2,4,6-trimethyldocos-2-enoate
CID 163048839
methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate
CID 162967273
(4S,6S)-2,4,6-trimethyltetracos-2-enoic acid
CID 91090487
hexadecyl 2,4-dimethyltetradec-2-enoate
CID 174832460
ethyl (E)-2,4-dimethylhex-2-enoate
CID 12550546
ethyl 2-acetyl-4-methyltridec-2-enoate
CID 76619441
diethyl 2-(4-methylundecan-2-yl)propanedioate
CID 118536078
ethyl (2R,3S)-2,3-dihydroxydecanoate
CID 11107207
[(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52930952
[(3R,5R,6R)-5-hexadecanoyloxy-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy]oxan-2-yl]oxy-4-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate
CID 52930009
[(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyldocos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate
CID 52929867

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate?
The IUPAC name of ethyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate (CID 46177857) is ethyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate.
What is the SMILES notation for ethyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate?
The canonical SMILES for ethyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate is CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate?
The InChIKey is CIPVLKJHJLOJQG-MSFYPYCISA-N. The full InChI is InChI=1S/C29H56O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(3)24-27(4)25-28(5)29(30)31-7-2/h25-27H,6-24H2,1-5H3/b28-25+/t26-,27-/m0/s1.
What are the key properties of ethyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate?
ethyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate has a molecular weight of 436.77 g/mol, XLogP of 9.81, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate is sourced from PubChem (CID 46177857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).