ethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate

C13H18O2 — CID 13426812

IUPACethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate
SMILESC=CCC(C#CC)(CC=C)C(=O)OCC
InChIInChI=1S/C13H18O2/c1-5-9-13(10-6-2,11-7-3)12(14)15-8-4/h5-6H,1-2,8-10H2,3-4H3
InChIKeyJDIYVZSSXWVYHE-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.71
Rot. Bonds6

About ethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate

ethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate (PubChem CID 13426812) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is ethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate
PubChem CID13426812
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Nameethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate
SMILESC=CCC(C#CC)(CC=C)C(=O)OCC
InChIInChI=1S/C13H18O2/c1-5-9-13(10-6-2,11-7-3)12(14)15-8-4/h5-6H,1-2,8-10H2,3-4H3
InChIKeyJDIYVZSSXWVYHE-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.71
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-prop-2-enyl-2-prop-1-ynylpent-4-enoate?
The IUPAC name of ethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate (CID 13426812) is ethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate.
What is the SMILES notation for ethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate?
The canonical SMILES for ethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate is C=CCC(C#CC)(CC=C)C(=O)OCC.
What is the InChIKey of ethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate?
The InChIKey is JDIYVZSSXWVYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-9-13(10-6-2,11-7-3)12(14)15-8-4/h5-6H,1-2,8-10H2,3-4H3.
What are the key properties of ethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate?
ethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate has a molecular weight of 206.28 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate is sourced from PubChem (CID 13426812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).