ethyl (E)-3-acetyl-6-methylhept-4-enoate

C12H20O3 — CID 10584659

IUPACethyl (E)-3-acetyl-6-methylhept-4-enoate
SMILESCCOC(=O)CC(/C=C/C(C)C)C(C)=O
InChIInChI=1S/C12H20O3/c1-5-15-12(14)8-11(10(4)13)7-6-9(2)3/h6-7,9,11H,5,8H2,1-4H3/b7-6+
InChIKeyKKXNKOZLEUMILF-VOTSOKGWSA-N
MW212.29 g/mol
LogP2.36
Rot. Bonds6

About ethyl (E)-3-acetyl-6-methylhept-4-enoate

ethyl (E)-3-acetyl-6-methylhept-4-enoate (PubChem CID 10584659) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl (E)-3-acetyl-6-methylhept-4-enoate.

Molecular Properties

Compound Nameethyl (E)-3-acetyl-6-methylhept-4-enoate
PubChem CID10584659
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl (E)-3-acetyl-6-methylhept-4-enoate
SMILESCCOC(=O)CC(/C=C/C(C)C)C(C)=O
InChIInChI=1S/C12H20O3/c1-5-15-12(14)8-11(10(4)13)7-6-9(2)3/h6-7,9,11H,5,8H2,1-4H3/b7-6+
InChIKeyKKXNKOZLEUMILF-VOTSOKGWSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
ethyl (3S,4E,6Z,8E)-3,7,10-trimethylundeca-4,6,8-trienoate
CID 135132911
ethyl (3R,4E,6Z,8E)-3,7,10-trimethylundeca-4,6,8-trienoate
CID 135133622
(4-ethoxy-4-oxobutan-2-yl)boronic acid
CID 130141814
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
ethyl (3R)-3-methylpent-4-enoate
CID 173481995
(Z)-2,3-bis(4-ethoxy-4-oxobutan-2-yl)but-2-enedioic acid
CID 175499778
ethyl 3,4-dimethylpent-4-enoate
CID 14786682
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
ethyl 3-(dimethylamino)butanoate
CID 3020377
ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
CID 121011286

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-acetyl-6-methylhept-4-enoate?
The IUPAC name of ethyl (E)-3-acetyl-6-methylhept-4-enoate (CID 10584659) is ethyl (E)-3-acetyl-6-methylhept-4-enoate.
What is the SMILES notation for ethyl (E)-3-acetyl-6-methylhept-4-enoate?
The canonical SMILES for ethyl (E)-3-acetyl-6-methylhept-4-enoate is CCOC(=O)CC(/C=C/C(C)C)C(C)=O.
What is the InChIKey of ethyl (E)-3-acetyl-6-methylhept-4-enoate?
The InChIKey is KKXNKOZLEUMILF-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-15-12(14)8-11(10(4)13)7-6-9(2)3/h6-7,9,11H,5,8H2,1-4H3/b7-6+.
What are the key properties of ethyl (E)-3-acetyl-6-methylhept-4-enoate?
ethyl (E)-3-acetyl-6-methylhept-4-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-acetyl-6-methylhept-4-enoate is sourced from PubChem (CID 10584659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).