ethyl 3-ethylpent-2-enoate

C9H16O2 — CID 12550534

IUPACethyl 3-ethylpent-2-enoate
SMILESCCOC(=O)C=C(CC)CC
InChIInChI=1S/C9H16O2/c1-4-8(5-2)7-9(10)11-6-3/h7H,4-6H2,1-3H3
InChIKeyHULZRAVBXKKDEB-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.30
Rot. Bonds4

About ethyl 3-ethylpent-2-enoate

ethyl 3-ethylpent-2-enoate (PubChem CID 12550534) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is ethyl 3-ethylpent-2-enoate.

Molecular Properties

Compound Nameethyl 3-ethylpent-2-enoate
PubChem CID12550534
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nameethyl 3-ethylpent-2-enoate
SMILESCCOC(=O)C=C(CC)CC
InChIInChI=1S/C9H16O2/c1-4-8(5-2)7-9(10)11-6-3/h7H,4-6H2,1-3H3
InChIKeyHULZRAVBXKKDEB-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethylpent-2-enoate?
The IUPAC name of ethyl 3-ethylpent-2-enoate (CID 12550534) is ethyl 3-ethylpent-2-enoate.
What is the SMILES notation for ethyl 3-ethylpent-2-enoate?
The canonical SMILES for ethyl 3-ethylpent-2-enoate is CCOC(=O)C=C(CC)CC.
What is the InChIKey of ethyl 3-ethylpent-2-enoate?
The InChIKey is HULZRAVBXKKDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-8(5-2)7-9(10)11-6-3/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 3-ethylpent-2-enoate?
ethyl 3-ethylpent-2-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethylpent-2-enoate is sourced from PubChem (CID 12550534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).