dimethyl 2-(3-methylbut-2-enyl)-2-prop-1-ynylpropanedioate

C13H18O4 — CID 71334609

IUPACdimethyl 2-(3-methylbut-2-enyl)-2-prop-1-ynylpropanedioate
SMILESCC#CC(CC=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O4/c1-6-8-13(11(14)16-4,12(15)17-5)9-7-10(2)3/h7H,9H2,1-5H3
InChIKeyVKKFQVDBQDICDC-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.70
Rot. Bonds4

About dimethyl 2-(3-methylbut-2-enyl)-2-prop-1-ynylpropanedioate

dimethyl 2-(3-methylbut-2-enyl)-2-prop-1-ynylpropanedioate (PubChem CID 71334609) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is dimethyl 2-(3-methylbut-2-enyl)-2-prop-1-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-methylbut-2-enyl)-2-prop-1-ynylpropanedioate
PubChem CID71334609
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namedimethyl 2-(3-methylbut-2-enyl)-2-prop-1-ynylpropanedioate
SMILESCC#CC(CC=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O4/c1-6-8-13(11(14)16-4,12(15)17-5)9-7-10(2)3/h7H,9H2,1-5H3
InChIKeyVKKFQVDBQDICDC-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-methylbut-2-enyl)-2-prop-1-ynylpropanedioate?
The IUPAC name of dimethyl 2-(3-methylbut-2-enyl)-2-prop-1-ynylpropanedioate (CID 71334609) is dimethyl 2-(3-methylbut-2-enyl)-2-prop-1-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-(3-methylbut-2-enyl)-2-prop-1-ynylpropanedioate?
The canonical SMILES for dimethyl 2-(3-methylbut-2-enyl)-2-prop-1-ynylpropanedioate is CC#CC(CC=C(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-methylbut-2-enyl)-2-prop-1-ynylpropanedioate?
The InChIKey is VKKFQVDBQDICDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-6-8-13(11(14)16-4,12(15)17-5)9-7-10(2)3/h7H,9H2,1-5H3.
What are the key properties of dimethyl 2-(3-methylbut-2-enyl)-2-prop-1-ynylpropanedioate?
dimethyl 2-(3-methylbut-2-enyl)-2-prop-1-ynylpropanedioate has a molecular weight of 238.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-methylbut-2-enyl)-2-prop-1-ynylpropanedioate is sourced from PubChem (CID 71334609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).