ethyl 2-acetyl-4-methyltridec-2-enoate

C18H32O3 — CID 76619441

IUPACethyl 2-acetyl-4-methyltridec-2-enoate
SMILESCCCCCCCCCC(C)C=C(C(C)=O)C(=O)OCC
InChIInChI=1S/C18H32O3/c1-5-7-8-9-10-11-12-13-15(3)14-17(16(4)19)18(20)21-6-2/h14-15H,5-13H2,1-4H3
InChIKeyWPJYXPXGZDVAIM-UHFFFAOYSA-N
MW296.45 g/mol
LogP4.84
Rot. Bonds12

About ethyl 2-acetyl-4-methyltridec-2-enoate

ethyl 2-acetyl-4-methyltridec-2-enoate (PubChem CID 76619441) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is ethyl 2-acetyl-4-methyltridec-2-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-4-methyltridec-2-enoate
PubChem CID76619441
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Nameethyl 2-acetyl-4-methyltridec-2-enoate
SMILESCCCCCCCCCC(C)C=C(C(C)=O)C(=O)OCC
InChIInChI=1S/C18H32O3/c1-5-7-8-9-10-11-12-13-15(3)14-17(16(4)19)18(20)21-6-2/h14-15H,5-13H2,1-4H3
InChIKeyWPJYXPXGZDVAIM-UHFFFAOYSA-N
XLogP4.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.84
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

ethyl (E)-2,4-dimethylhenicos-2-enoate
CID 5369344
(E)-2-acetyl-4-methyltridec-2-enoic acid
CID 134540683
ethyl (Z)-2-acetyl-4-methylhex-2-enoate
CID 25137440
hexadecyl 2,4-dimethyltetradec-2-enoate
CID 174832460
ethyl (E,4S,6S)-2,4,6-trimethyltetracos-2-enoate
CID 46177857
ethyl (Z)-2-acetyl-3,4-dimethyltridec-2-enoate
CID 134557152
2,4-dimethyldec-2-ene
CID 522542
ethyl 2-acetylhept-2-enoate
CID 72741409
acetic acid;ethyl 2-methyldecanoate
CID 175237590
ethyl 2-(butoxymethylidene)-3-oxobutanoate
CID 71429406
4-methylnon-2-en-2-yl propanoate
CID 86616919
diethyl 2-octyl-3-oxobutanedioate
CID 13142865

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-4-methyltridec-2-enoate?
The IUPAC name of ethyl 2-acetyl-4-methyltridec-2-enoate (CID 76619441) is ethyl 2-acetyl-4-methyltridec-2-enoate.
What is the SMILES notation for ethyl 2-acetyl-4-methyltridec-2-enoate?
The canonical SMILES for ethyl 2-acetyl-4-methyltridec-2-enoate is CCCCCCCCCC(C)C=C(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-4-methyltridec-2-enoate?
The InChIKey is WPJYXPXGZDVAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-5-7-8-9-10-11-12-13-15(3)14-17(16(4)19)18(20)21-6-2/h14-15H,5-13H2,1-4H3.
What are the key properties of ethyl 2-acetyl-4-methyltridec-2-enoate?
ethyl 2-acetyl-4-methyltridec-2-enoate has a molecular weight of 296.45 g/mol, XLogP of 4.84, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-4-methyltridec-2-enoate is sourced from PubChem (CID 76619441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).