dimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate

C16H24O4 — CID 102377337

IUPACdimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate
SMILESC/C=C/CC(CC#CC(C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H24O4/c1-7-8-11-16(13(17)19-5,14(18)20-6)12-9-10-15(2,3)4/h7-8H,11-12H2,1-6H3/b8-7+
InChIKeyPTEZPAFAMHUYEE-BQYQJAHWSA-N
MW280.36 g/mol
LogP2.72
Rot. Bonds5

About dimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate

dimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate (PubChem CID 102377337) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is dimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate
PubChem CID102377337
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namedimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate
SMILESC/C=C/CC(CC#CC(C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H24O4/c1-7-8-11-16(13(17)19-5,14(18)20-6)12-9-10-15(2,3)4/h7-8H,11-12H2,1-6H3/b8-7+
InChIKeyPTEZPAFAMHUYEE-BQYQJAHWSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
Dimethyl diallylmalonate
CID 3084608
Dimethyl 3-cyclopentene-1,1-dicarboxylate
CID 699253
Diethyl 2-but-2-ynyl-2-prop-2-enylpropanedioate
CID 10264215
Diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate
CID 11150980
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
CID 13809211
dimethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 14271069
dimethyl 2-[(E)-3-cyclopropylbut-2-enyl]-2-prop-2-enylpropanedioate
CID 15369600
dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-methylpropanedioate
CID 15822806
diethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate
CID 101111971
Diethyl 2-but-3-ynyl-2-(3-methylbut-2-enyl)propanedioate
CID 101198580
diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate
CID 101198582

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate?
The IUPAC name of dimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate (CID 102377337) is dimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate?
The canonical SMILES for dimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate is C/C=C/CC(CC#CC(C)(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate?
The InChIKey is PTEZPAFAMHUYEE-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H24O4/c1-7-8-11-16(13(17)19-5,14(18)20-6)12-9-10-15(2,3)4/h7-8H,11-12H2,1-6H3/b8-7+.
What are the key properties of dimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate?
dimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate has a molecular weight of 280.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate is sourced from PubChem (CID 102377337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).