ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate

C12H18O2 — CID 153475075

IUPACethyl 2-ethyl-2-prop-2-ynylpent-4-enoate
SMILESC#CCC(CC)(CC=C)C(=O)OCC
InChIInChI=1S/C12H18O2/c1-5-9-12(7-3,10-6-2)11(13)14-8-4/h1,6H,2,7-10H2,3-4H3
InChIKeyNWUWZIMGUNHPGX-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.55
Rot. Bonds6

About ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate

ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate (PubChem CID 153475075) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-prop-2-ynylpent-4-enoate
PubChem CID153475075
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nameethyl 2-ethyl-2-prop-2-ynylpent-4-enoate
SMILESC#CCC(CC)(CC=C)C(=O)OCC
InChIInChI=1S/C12H18O2/c1-5-9-12(7-3,10-6-2)11(13)14-8-4/h1,6H,2,7-10H2,3-4H3
InChIKeyNWUWZIMGUNHPGX-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate?
The IUPAC name of ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate (CID 153475075) is ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate.
What is the SMILES notation for ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate?
The canonical SMILES for ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate is C#CCC(CC)(CC=C)C(=O)OCC.
What is the InChIKey of ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate?
The InChIKey is NWUWZIMGUNHPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-9-12(7-3,10-6-2)11(13)14-8-4/h1,6H,2,7-10H2,3-4H3.
What are the key properties of ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate?
ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate has a molecular weight of 194.27 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate is sourced from PubChem (CID 153475075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).