dimethyl 2-tert-butyl-2-prop-2-ynylpropanedioate

C12H18O4 — CID 102072642

IUPACdimethyl 2-tert-butyl-2-prop-2-ynylpropanedioate
SMILESC#CCC(C(=O)OC)(C(=O)OC)C(C)(C)C
InChIInChI=1S/C12H18O4/c1-7-8-12(9(13)15-5,10(14)16-6)11(2,3)4/h1H,8H2,2-6H3
InChIKeyCJNFLPZKFGSHLA-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.39
Rot. Bonds3

About dimethyl 2-tert-butyl-2-prop-2-ynylpropanedioate

dimethyl 2-tert-butyl-2-prop-2-ynylpropanedioate (PubChem CID 102072642) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl 2-tert-butyl-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-tert-butyl-2-prop-2-ynylpropanedioate
PubChem CID102072642
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl 2-tert-butyl-2-prop-2-ynylpropanedioate
SMILESC#CCC(C(=O)OC)(C(=O)OC)C(C)(C)C
InChIInChI=1S/C12H18O4/c1-7-8-12(9(13)15-5,10(14)16-6)11(2,3)4/h1H,8H2,2-6H3
InChIKeyCJNFLPZKFGSHLA-UHFFFAOYSA-N
XLogP1.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.39
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

methyl 2,2-dimethylhex-5-ynoate
CID 122240223
methyl 2-methyl-2-prop-2-ynoxycarbonyloxypropanoate
CID 88550304
methyl 3,3,3-trifluoro-2-methyl-2-(prop-2-ynylamino)propanoate
CID 106523367
dimethyl 2-(2-methyl-3-oxopropyl)-2-prop-2-ynylpropanedioate
CID 24809222
(E)-6,6-bis(methoxycarbonyl)non-3-en-8-ynoic acid
CID 100942599
methyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 12696477
2-hydroxy-2-methylpent-4-ynoic acid
CID 55302741
methyl 4-methoxy-2-methyl-2-(prop-2-ynylamino)butanoate
CID 62366335
dimethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 14271069
3-ethyl-3-methylhex-5-yn-2-one
CID 130028478
methyl 2-tert-butyl-2-(methoxymethyl)-3,3-dimethylbutanoate
CID 87162780
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 87242771

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-tert-butyl-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-tert-butyl-2-prop-2-ynylpropanedioate (CID 102072642) is dimethyl 2-tert-butyl-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-tert-butyl-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-tert-butyl-2-prop-2-ynylpropanedioate is C#CCC(C(=O)OC)(C(=O)OC)C(C)(C)C.
What is the InChIKey of dimethyl 2-tert-butyl-2-prop-2-ynylpropanedioate?
The InChIKey is CJNFLPZKFGSHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-7-8-12(9(13)15-5,10(14)16-6)11(2,3)4/h1H,8H2,2-6H3.
What are the key properties of dimethyl 2-tert-butyl-2-prop-2-ynylpropanedioate?
dimethyl 2-tert-butyl-2-prop-2-ynylpropanedioate has a molecular weight of 226.27 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-tert-butyl-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 102072642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).