diethyl 2-hydroxy-2-pent-1-ynylpropanedioate

C12H18O5 — CID 139666001

IUPACdiethyl 2-hydroxy-2-pent-1-ynylpropanedioate
SMILESCCCC#CC(O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O5/c1-4-7-8-9-12(15,10(13)16-5-2)11(14)17-6-3/h15H,4-7H2,1-3H3
InChIKeyPOCFQYIWRDBPQX-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.65
Rot. Bonds5

About diethyl 2-hydroxy-2-pent-1-ynylpropanedioate

diethyl 2-hydroxy-2-pent-1-ynylpropanedioate (PubChem CID 139666001) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is diethyl 2-hydroxy-2-pent-1-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-hydroxy-2-pent-1-ynylpropanedioate
PubChem CID139666001
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namediethyl 2-hydroxy-2-pent-1-ynylpropanedioate
SMILESCCCC#CC(O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O5/c1-4-7-8-9-12(15,10(13)16-5-2)11(14)17-6-3/h15H,4-7H2,1-3H3
InChIKeyPOCFQYIWRDBPQX-UHFFFAOYSA-N
XLogP0.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-acetamido-2-pent-1-ynylpropanedioate
CID 139666007
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
2-methylhept-3-yn-2-ol
CID 566135
diethyl 2-(2-methyloct-3-yn-2-yl)propanedioate
CID 14382178
ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate
CID 14848524
diethyl 2-hept-3-yn-2-ylpropanedioate
CID 71322767
ethyl 2-hydroxy-2,5-dimethylhex-3-ynoate
CID 18672296
ethyl 2,4-diamino-2-hydroxy-3-oxobutanoate
CID 88603843
diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
CID 101049290
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2-hydroxy-2-propoxypropanoate
CID 100919605
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hydroxy-2-pent-1-ynylpropanedioate?
The IUPAC name of diethyl 2-hydroxy-2-pent-1-ynylpropanedioate (CID 139666001) is diethyl 2-hydroxy-2-pent-1-ynylpropanedioate.
What is the SMILES notation for diethyl 2-hydroxy-2-pent-1-ynylpropanedioate?
The canonical SMILES for diethyl 2-hydroxy-2-pent-1-ynylpropanedioate is CCCC#CC(O)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-hydroxy-2-pent-1-ynylpropanedioate?
The InChIKey is POCFQYIWRDBPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-7-8-9-12(15,10(13)16-5-2)11(14)17-6-3/h15H,4-7H2,1-3H3.
What are the key properties of diethyl 2-hydroxy-2-pent-1-ynylpropanedioate?
diethyl 2-hydroxy-2-pent-1-ynylpropanedioate has a molecular weight of 242.27 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hydroxy-2-pent-1-ynylpropanedioate is sourced from PubChem (CID 139666001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).