ethyl 3-ethyl-4,4-dimethylpent-2-enoate

C11H20O2 — CID 71421624

IUPACethyl 3-ethyl-4,4-dimethylpent-2-enoate
SMILESCCOC(=O)C=C(CC)C(C)(C)C
InChIInChI=1S/C11H20O2/c1-6-9(11(3,4)5)8-10(12)13-7-2/h8H,6-7H2,1-5H3
InChIKeyXSSOXQOELCPWCG-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds3

About ethyl 3-ethyl-4,4-dimethylpent-2-enoate

ethyl 3-ethyl-4,4-dimethylpent-2-enoate (PubChem CID 71421624) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is ethyl 3-ethyl-4,4-dimethylpent-2-enoate.

Molecular Properties

Compound Nameethyl 3-ethyl-4,4-dimethylpent-2-enoate
PubChem CID71421624
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nameethyl 3-ethyl-4,4-dimethylpent-2-enoate
SMILESCCOC(=O)C=C(CC)C(C)(C)C
InChIInChI=1S/C11H20O2/c1-6-9(11(3,4)5)8-10(12)13-7-2/h8H,6-7H2,1-5H3
InChIKeyXSSOXQOELCPWCG-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(trifluoromethyl)pent-2-enoate
CID 76705621
ethyl 3-amino-4,4-difluoropent-2-enoate
CID 129278751
ethyl 3,6,6-trimethyl-5-oxohept-2-enoate
CID 71412333
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (E)-3-aminohex-2-enoate
CID 10986503
ethyl 5-hydroxy-3,5-dimethylhex-2-enoate
CID 71444373
ethyl (Z)-3,6,6-trimethylhept-2-enoate
CID 144647391
ethyl 3-amino-4,4,4-trichlorobut-2-enoate
CID 73183108
ethyl (Z)-4,4,4-trifluoro-3-iodobut-2-enoate
CID 10870101
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 2-oxoacetate;palladium;hydrate
CID 174594654

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-4,4-dimethylpent-2-enoate?
The IUPAC name of ethyl 3-ethyl-4,4-dimethylpent-2-enoate (CID 71421624) is ethyl 3-ethyl-4,4-dimethylpent-2-enoate.
What is the SMILES notation for ethyl 3-ethyl-4,4-dimethylpent-2-enoate?
The canonical SMILES for ethyl 3-ethyl-4,4-dimethylpent-2-enoate is CCOC(=O)C=C(CC)C(C)(C)C.
What is the InChIKey of ethyl 3-ethyl-4,4-dimethylpent-2-enoate?
The InChIKey is XSSOXQOELCPWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-6-9(11(3,4)5)8-10(12)13-7-2/h8H,6-7H2,1-5H3.
What are the key properties of ethyl 3-ethyl-4,4-dimethylpent-2-enoate?
ethyl 3-ethyl-4,4-dimethylpent-2-enoate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-4,4-dimethylpent-2-enoate is sourced from PubChem (CID 71421624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).