diethyl 2-(2-methyloct-3-yn-2-yl)propanedioate

C16H26O4 — CID 14382178

IUPACdiethyl 2-(2-methyloct-3-yn-2-yl)propanedioate
SMILESCCCCC#CC(C)(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O4/c1-6-9-10-11-12-16(4,5)13(14(17)19-7-2)15(18)20-8-3/h13H,6-10H2,1-5H3
InChIKeyYZILCUFNPKWDRB-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.95
Rot. Bonds7

About diethyl 2-(2-methyloct-3-yn-2-yl)propanedioate

diethyl 2-(2-methyloct-3-yn-2-yl)propanedioate (PubChem CID 14382178) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is diethyl 2-(2-methyloct-3-yn-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methyloct-3-yn-2-yl)propanedioate
PubChem CID14382178
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namediethyl 2-(2-methyloct-3-yn-2-yl)propanedioate
SMILESCCCCC#CC(C)(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O4/c1-6-9-10-11-12-16(4,5)13(14(17)19-7-2)15(18)20-8-3/h13H,6-10H2,1-5H3
InChIKeyYZILCUFNPKWDRB-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-(2-methyloct-3-yn-2-yl)propanedioate?
The IUPAC name of diethyl 2-(2-methyloct-3-yn-2-yl)propanedioate (CID 14382178) is diethyl 2-(2-methyloct-3-yn-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(2-methyloct-3-yn-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(2-methyloct-3-yn-2-yl)propanedioate is CCCCC#CC(C)(C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methyloct-3-yn-2-yl)propanedioate?
The InChIKey is YZILCUFNPKWDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-6-9-10-11-12-16(4,5)13(14(17)19-7-2)15(18)20-8-3/h13H,6-10H2,1-5H3.
What are the key properties of diethyl 2-(2-methyloct-3-yn-2-yl)propanedioate?
diethyl 2-(2-methyloct-3-yn-2-yl)propanedioate has a molecular weight of 282.38 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methyloct-3-yn-2-yl)propanedioate is sourced from PubChem (CID 14382178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).