ethyl 3,4-dimethylpent-4-enoate

C9H16O2 — CID 14786682

IUPACethyl 3,4-dimethylpent-4-enoate
SMILESC=C(C)C(C)CC(=O)OCC
InChIInChI=1S/C9H16O2/c1-5-11-9(10)6-8(4)7(2)3/h8H,2,5-6H2,1,3-4H3
InChIKeyJSAUZKUGMORJPJ-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.15
Rot. Bonds4

About ethyl 3,4-dimethylpent-4-enoate

ethyl 3,4-dimethylpent-4-enoate (PubChem CID 14786682) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is ethyl 3,4-dimethylpent-4-enoate.

Molecular Properties

Compound Nameethyl 3,4-dimethylpent-4-enoate
PubChem CID14786682
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nameethyl 3,4-dimethylpent-4-enoate
SMILESC=C(C)C(C)CC(=O)OCC
InChIInChI=1S/C9H16O2/c1-5-11-9(10)6-8(4)7(2)3/h8H,2,5-6H2,1,3-4H3
InChIKeyJSAUZKUGMORJPJ-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
(Z)-2,3-bis(4-ethoxy-4-oxobutan-2-yl)but-2-enedioic acid
CID 175499778
ethyl 4-amino-4-hydroxyimino-3-methylbutanoate
CID 173470343
(4-ethoxy-4-oxobutan-2-yl)boronic acid
CID 130141814
ethyl 5-acetamido-3-methylpentanoate
CID 91245879
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
ethyl (3R)-3-methylpent-4-enoate
CID 173481995
diethyl (2S)-2-methylpentanedioate
CID 89120789
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
ethyl (2S)-2-hydroxy-3-methylbut-3-enoate
CID 129371875
ethyl 3-(dimethylamino)butanoate
CID 3020377

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethylpent-4-enoate?
The IUPAC name of ethyl 3,4-dimethylpent-4-enoate (CID 14786682) is ethyl 3,4-dimethylpent-4-enoate.
What is the SMILES notation for ethyl 3,4-dimethylpent-4-enoate?
The canonical SMILES for ethyl 3,4-dimethylpent-4-enoate is C=C(C)C(C)CC(=O)OCC.
What is the InChIKey of ethyl 3,4-dimethylpent-4-enoate?
The InChIKey is JSAUZKUGMORJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-11-9(10)6-8(4)7(2)3/h8H,2,5-6H2,1,3-4H3.
What are the key properties of ethyl 3,4-dimethylpent-4-enoate?
ethyl 3,4-dimethylpent-4-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethylpent-4-enoate is sourced from PubChem (CID 14786682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).