ethyl (E)-2,2-dimethylpent-3-enoate

C9H16O2 — CID 14218816

IUPACethyl (E)-2,2-dimethylpent-3-enoate
SMILESC/C=C/C(C)(C)C(=O)OCC
InChIInChI=1S/C9H16O2/c1-5-7-9(3,4)8(10)11-6-2/h5,7H,6H2,1-4H3/b7-5+
InChIKeyFIEJPUAUJWLROU-FNORWQNLSA-N
MW156.22 g/mol
LogP2.15
Rot. Bonds3

About ethyl (E)-2,2-dimethylpent-3-enoate

ethyl (E)-2,2-dimethylpent-3-enoate (PubChem CID 14218816) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is ethyl (E)-2,2-dimethylpent-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2,2-dimethylpent-3-enoate
PubChem CID14218816
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nameethyl (E)-2,2-dimethylpent-3-enoate
SMILESC/C=C/C(C)(C)C(=O)OCC
InChIInChI=1S/C9H16O2/c1-5-7-9(3,4)8(10)11-6-2/h5,7H,6H2,1-4H3/b7-5+
InChIKeyFIEJPUAUJWLROU-FNORWQNLSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,2-dimethylpent-3-enoate?
The IUPAC name of ethyl (E)-2,2-dimethylpent-3-enoate (CID 14218816) is ethyl (E)-2,2-dimethylpent-3-enoate.
What is the SMILES notation for ethyl (E)-2,2-dimethylpent-3-enoate?
The canonical SMILES for ethyl (E)-2,2-dimethylpent-3-enoate is C/C=C/C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl (E)-2,2-dimethylpent-3-enoate?
The InChIKey is FIEJPUAUJWLROU-FNORWQNLSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-7-9(3,4)8(10)11-6-2/h5,7H,6H2,1-4H3/b7-5+.
What are the key properties of ethyl (E)-2,2-dimethylpent-3-enoate?
ethyl (E)-2,2-dimethylpent-3-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,2-dimethylpent-3-enoate is sourced from PubChem (CID 14218816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).