ethyl (E)-2,4-dimethylhenicos-2-enoate

C25H48O2 — CID 5369344

IUPACethyl (E)-2,4-dimethylhenicos-2-enoate
SMILESCCCCCCCCCCCCCCCCCC(C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C25H48O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(3)22-24(4)25(26)27-6-2/h22-23H,5-21H2,1-4H3/b24-22+
InChIKeyGTTXIRVNLJEFLO-ZNTNEXAZSA-N
MW380.66 g/mol
LogP8.39
Rot. Bonds19

About ethyl (E)-2,4-dimethylhenicos-2-enoate

ethyl (E)-2,4-dimethylhenicos-2-enoate (PubChem CID 5369344) has the molecular formula C25H48O2 and a molecular weight of 380.66 g/mol. Its IUPAC name is ethyl (E)-2,4-dimethylhenicos-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2,4-dimethylhenicos-2-enoate
PubChem CID5369344
Molecular FormulaC25H48O2
Molecular Weight380.66 g/mol
Exact Mass380.37
IUPAC Nameethyl (E)-2,4-dimethylhenicos-2-enoate
SMILESCCCCCCCCCCCCCCCCCC(C)/C=C(\C)C(=O)OCC
InChIInChI=1S/C25H48O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(3)22-24(4)25(26)27-6-2/h22-23H,5-21H2,1-4H3/b24-22+
InChIKeyGTTXIRVNLJEFLO-ZNTNEXAZSA-N
XLogP8.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 58.39
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,4-dimethylhenicos-2-enoate?
The IUPAC name of ethyl (E)-2,4-dimethylhenicos-2-enoate (CID 5369344) is ethyl (E)-2,4-dimethylhenicos-2-enoate.
What is the SMILES notation for ethyl (E)-2,4-dimethylhenicos-2-enoate?
The canonical SMILES for ethyl (E)-2,4-dimethylhenicos-2-enoate is CCCCCCCCCCCCCCCCCC(C)/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (E)-2,4-dimethylhenicos-2-enoate?
The InChIKey is GTTXIRVNLJEFLO-ZNTNEXAZSA-N. The full InChI is InChI=1S/C25H48O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(3)22-24(4)25(26)27-6-2/h22-23H,5-21H2,1-4H3/b24-22+.
What are the key properties of ethyl (E)-2,4-dimethylhenicos-2-enoate?
ethyl (E)-2,4-dimethylhenicos-2-enoate has a molecular weight of 380.66 g/mol, XLogP of 8.39, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,4-dimethylhenicos-2-enoate is sourced from PubChem (CID 5369344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).