dimethyl 2-but-2-ynyl-2-cyclohex-2-en-1-ylpropanedioate

C15H20O4 — CID 101150599

IUPACdimethyl 2-but-2-ynyl-2-cyclohex-2-en-1-ylpropanedioate
SMILESCC#CCC(C(=O)OC)(C(=O)OC)C1C=CCCC1
InChIInChI=1S/C15H20O4/c1-4-5-11-15(13(16)18-2,14(17)19-3)12-9-7-6-8-10-12/h7,9,12H,6,8,10-11H2,1-3H3
InChIKeyMJQCQRXFGNMWDO-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.09
Rot. Bonds4

About dimethyl 2-but-2-ynyl-2-cyclohex-2-en-1-ylpropanedioate

dimethyl 2-but-2-ynyl-2-cyclohex-2-en-1-ylpropanedioate (PubChem CID 101150599) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is dimethyl 2-but-2-ynyl-2-cyclohex-2-en-1-ylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-but-2-ynyl-2-cyclohex-2-en-1-ylpropanedioate
PubChem CID101150599
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namedimethyl 2-but-2-ynyl-2-cyclohex-2-en-1-ylpropanedioate
SMILESCC#CCC(C(=O)OC)(C(=O)OC)C1C=CCCC1
InChIInChI=1S/C15H20O4/c1-4-5-11-15(13(16)18-2,14(17)19-3)12-9-7-6-8-10-12/h7,9,12H,6,8,10-11H2,1-3H3
InChIKeyMJQCQRXFGNMWDO-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.09
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'}

Analyze dimethyl 2-but-2-ynyl-2-cyclohex-2-en-1-ylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-but-2-ynyl-2-cyclohex-2-en-1-ylpropanedioate?
The IUPAC name of dimethyl 2-but-2-ynyl-2-cyclohex-2-en-1-ylpropanedioate (CID 101150599) is dimethyl 2-but-2-ynyl-2-cyclohex-2-en-1-ylpropanedioate.
What is the SMILES notation for dimethyl 2-but-2-ynyl-2-cyclohex-2-en-1-ylpropanedioate?
The canonical SMILES for dimethyl 2-but-2-ynyl-2-cyclohex-2-en-1-ylpropanedioate is CC#CCC(C(=O)OC)(C(=O)OC)C1C=CCCC1.
What is the InChIKey of dimethyl 2-but-2-ynyl-2-cyclohex-2-en-1-ylpropanedioate?
The InChIKey is MJQCQRXFGNMWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-5-11-15(13(16)18-2,14(17)19-3)12-9-7-6-8-10-12/h7,9,12H,6,8,10-11H2,1-3H3.
What are the key properties of dimethyl 2-but-2-ynyl-2-cyclohex-2-en-1-ylpropanedioate?
dimethyl 2-but-2-ynyl-2-cyclohex-2-en-1-ylpropanedioate has a molecular weight of 264.32 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-but-2-ynyl-2-cyclohex-2-en-1-ylpropanedioate is sourced from PubChem (CID 101150599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).