diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate

C16H24O4 — CID 101198582

IUPACdiethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C/CCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H24O4/c1-5-9-10-11-13-16(12-6-2,14(17)19-7-3)15(18)20-8-4/h2,10-11H,5,7-9,12-13H2,1,3-4H3/b11-10+
InChIKeyZLEHCGJALNJQDH-ZHACJKMWSA-N
MW280.36 g/mol
LogP2.87
Rot. Bonds9

About diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate

diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate (PubChem CID 101198582) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate
PubChem CID101198582
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namediethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C/CCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H24O4/c1-5-9-10-11-13-16(12-6-2,14(17)19-7-3)15(18)20-8-4/h2,10-11H,5,7-9,12-13H2,1,3-4H3/b11-10+
InChIKeyZLEHCGJALNJQDH-ZHACJKMWSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate?
The IUPAC name of diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate (CID 101198582) is diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate is C#CCC(C/C=C/CCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate?
The InChIKey is ZLEHCGJALNJQDH-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H24O4/c1-5-9-10-11-13-16(12-6-2,14(17)19-7-3)15(18)20-8-4/h2,10-11H,5,7-9,12-13H2,1,3-4H3/b11-10+.
What are the key properties of diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate?
diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate has a molecular weight of 280.36 g/mol, XLogP of 2.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 101198582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).