diethyl 2-hept-3-yn-2-ylpropanedioate

C14H22O4 — CID 71322767

IUPACdiethyl 2-hept-3-yn-2-ylpropanedioate
SMILESCCCC#CC(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-5-8-9-10-11(4)12(13(15)17-6-2)14(16)18-7-3/h11-12H,5-8H2,1-4H3
InChIKeyDDDVWMRZOMUXTR-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.17
Rot. Bonds6

About diethyl 2-hept-3-yn-2-ylpropanedioate

diethyl 2-hept-3-yn-2-ylpropanedioate (PubChem CID 71322767) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is diethyl 2-hept-3-yn-2-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-hept-3-yn-2-ylpropanedioate
PubChem CID71322767
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namediethyl 2-hept-3-yn-2-ylpropanedioate
SMILESCCCC#CC(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-5-8-9-10-11(4)12(13(15)17-6-2)14(16)18-7-3/h11-12H,5-8H2,1-4H3
InChIKeyDDDVWMRZOMUXTR-UHFFFAOYSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-non-1-en-4-yn-3-ylpropanedioate
CID 101052810
diethyl 2-(1-chlorobutyl)propanedioate
CID 174722210
[(2R)-1-ethoxy-1-oxopropan-2-yl]azanium
CID 6932860
2-ethoxyhept-3-yne
CID 91390030
ethyl 3-hydroxy-2-methoxypropanoate
CID 152667160
ethyl 2-hydroxy-16-methylicos-14-ynoate
CID 91501871
diethyl 2-hex-3-ynylpropanedioate
CID 57494783
ethyl 4-methoxy-3-oxo-2-propan-2-ylpentanoate
CID 79616486
2-ethoxycarbonyl-3-methylpentanoic acid
CID 53414267
ethyl N-(ethoxycarbonylamino)-N-oct-4-yn-3-ylcarbamate
CID 71507017
undeca-4,7-diyn-6-ol
CID 15932781
diethyl 2-methylpropanedioate;zirconium
CID 174876844

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hept-3-yn-2-ylpropanedioate?
The IUPAC name of diethyl 2-hept-3-yn-2-ylpropanedioate (CID 71322767) is diethyl 2-hept-3-yn-2-ylpropanedioate.
What is the SMILES notation for diethyl 2-hept-3-yn-2-ylpropanedioate?
The canonical SMILES for diethyl 2-hept-3-yn-2-ylpropanedioate is CCCC#CC(C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-hept-3-yn-2-ylpropanedioate?
The InChIKey is DDDVWMRZOMUXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-8-9-10-11(4)12(13(15)17-6-2)14(16)18-7-3/h11-12H,5-8H2,1-4H3.
What are the key properties of diethyl 2-hept-3-yn-2-ylpropanedioate?
diethyl 2-hept-3-yn-2-ylpropanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hept-3-yn-2-ylpropanedioate is sourced from PubChem (CID 71322767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).