diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate

C14H22O4 — CID 103972782

IUPACdiethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-6-9-14(10-11(4)5,12(15)17-7-2)13(16)18-8-3/h1,11H,7-10H2,2-5H3
InChIKeyKFAASTBQGRDMDU-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.17
Rot. Bonds7

About diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate

diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate (PubChem CID 103972782) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate
PubChem CID103972782
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namediethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-6-9-14(10-11(4)5,12(15)17-7-2)13(16)18-8-3/h1,11H,7-10H2,2-5H3
InChIKeyKFAASTBQGRDMDU-UHFFFAOYSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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 dipropylmalonate
CID 80168
Diethyl sec-butylethylmalonate
CID 78939
Diethyl methylpropylmalonate
CID 41654
Diethyl 2,2-di(prop-2-yn-1-yl)malonate
CID 231824
Diethyl (2-methylbut-3-yn-2-yl)propanedioate
CID 304028
1,3-Diethyl 2-ethyl-2-propylpropanedioate
CID 14594496
Diethyl 2-pent-4-ynylpropanedioate
CID 10955261
Dimethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate
CID 12169787
Diethyl 2-(3,3-dimethylbutan-2-yl)propanedioate
CID 14382170
Diethyl Diisobutylmalonate
CID 10423387
Diethyl 2-pent-2-ynyl-2-prop-2-ynylpropanedioate
CID 10934335
Diethyl 2,2-bis(but-2-ynyl)propanedioate
CID 11065316

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate?
The IUPAC name of diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate (CID 103972782) is diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate is C#CCC(CC(C)C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate?
The InChIKey is KFAASTBQGRDMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-6-9-14(10-11(4)5,12(15)17-7-2)13(16)18-8-3/h1,11H,7-10H2,2-5H3.
What are the key properties of diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate?
diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 103972782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).