ethyl (Z)-2-acetyl-3,4-dimethyltridec-2-enoate

C19H34O3 — CID 134557152

IUPACethyl (Z)-2-acetyl-3,4-dimethyltridec-2-enoate
SMILESCCCCCCCCCC(C)/C(C)=C(/C(C)=O)C(=O)OCC
InChIInChI=1S/C19H34O3/c1-6-8-9-10-11-12-13-14-15(3)16(4)18(17(5)20)19(21)22-7-2/h15H,6-14H2,1-5H3/b18-16-
InChIKeyNXTNWOADHYMELI-VLGSPTGOSA-N
MW310.48 g/mol
LogP5.23
Rot. Bonds12

About ethyl (Z)-2-acetyl-3,4-dimethyltridec-2-enoate

ethyl (Z)-2-acetyl-3,4-dimethyltridec-2-enoate (PubChem CID 134557152) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is ethyl (Z)-2-acetyl-3,4-dimethyltridec-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-acetyl-3,4-dimethyltridec-2-enoate
PubChem CID134557152
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Nameethyl (Z)-2-acetyl-3,4-dimethyltridec-2-enoate
SMILESCCCCCCCCCC(C)/C(C)=C(/C(C)=O)C(=O)OCC
InChIInChI=1S/C19H34O3/c1-6-8-9-10-11-12-13-14-15(3)16(4)18(17(5)20)19(21)22-7-2/h15H,6-14H2,1-5H3/b18-16-
InChIKeyNXTNWOADHYMELI-VLGSPTGOSA-N
XLogP5.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-(2-methylpropylamino)nonanoate
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ethyl 2-acetyl-4-methyltridec-2-enoate
CID 76619441
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
ethyl (E)-2,4-dimethylhenicos-2-enoate
CID 5369344
3-methyltridecan-2-one
CID 58341645
3-methyloctadecan-2-one
CID 89177698
ethyl 2-methylhexanoate
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3-methylundecan-2-one
CID 12634600
2,3,4-trimethylhexadec-2-ene
CID 90705633
octadecan-2-yl 2-methylnonadecanoate
CID 58960721
methyl (2R)-2-methyltetradecanoate
CID 163045577

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-acetyl-3,4-dimethyltridec-2-enoate?
The IUPAC name of ethyl (Z)-2-acetyl-3,4-dimethyltridec-2-enoate (CID 134557152) is ethyl (Z)-2-acetyl-3,4-dimethyltridec-2-enoate.
What is the SMILES notation for ethyl (Z)-2-acetyl-3,4-dimethyltridec-2-enoate?
The canonical SMILES for ethyl (Z)-2-acetyl-3,4-dimethyltridec-2-enoate is CCCCCCCCCC(C)/C(C)=C(/C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (Z)-2-acetyl-3,4-dimethyltridec-2-enoate?
The InChIKey is NXTNWOADHYMELI-VLGSPTGOSA-N. The full InChI is InChI=1S/C19H34O3/c1-6-8-9-10-11-12-13-14-15(3)16(4)18(17(5)20)19(21)22-7-2/h15H,6-14H2,1-5H3/b18-16-.
What are the key properties of ethyl (Z)-2-acetyl-3,4-dimethyltridec-2-enoate?
ethyl (Z)-2-acetyl-3,4-dimethyltridec-2-enoate has a molecular weight of 310.48 g/mol, XLogP of 5.23, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-acetyl-3,4-dimethyltridec-2-enoate is sourced from PubChem (CID 134557152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).