but-2-yn-1-ol;diethyl 2,2-bis(prop-2-ynyl)propanedioate;diethyl 5-(hydroxymethyl)-6-methyl-1,3-dihydroindene-2,2-dicarboxylate;methane

C35H48O10 — CID 161097787

About but-2-yn-1-ol;diethyl 2,2-bis(prop-2-ynyl)propanedioate;diethyl 5-(hydroxymethyl)-6-methyl-1,3-dihydroindene-2,2-dicarboxylate;methane

but-2-yn-1-ol;diethyl 2,2-bis(prop-2-ynyl)propanedioate;diethyl 5-(hydroxymethyl)-6-methyl-1,3-dihydroindene-2,2-dicarboxylate;methane (PubChem CID 161097787) has the molecular formula C35H48O10 and a molecular weight of 628.76 g/mol. Its IUPAC name is but-2-yn-1-ol;diethyl 2,2-bis(prop-2-ynyl)propanedioate;diethyl 5-(hydroxymethyl)-6-methyl-1,3-dihydroindene-2,2-dicarboxylate;methane.

Molecular Properties

• Compound Name: but-2-yn-1-ol;diethyl 2,2-bis(prop-2-ynyl)propanedioate;diethyl 5-(hydroxymethyl)-6-methyl-1,3-dihydroindene-2,2-dicarboxylate;methane
• PubChem CID: 161097787
• Molecular Formula: C35H48O10
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.32
• IUPAC Name: but-2-yn-1-ol;diethyl 2,2-bis(prop-2-ynyl)propanedioate;diethyl 5-(hydroxymethyl)-6-methyl-1,3-dihydroindene-2,2-dicarboxylate;methane
• SMILES: C.C#CCC(CC#C)(C(=O)OCC)C(=O)OCC.CC#CCO.CCOC(=O)C1(C(=O)OCC)Cc2cc(C)c(CO)cc2C1
• InChI: InChI=1S/C17H22O5.C13H16O4.C4H6O.CH4/c1-4-21-15(19)17(16(20)22-5-2)8-12-6-11(3)14(10-18)7-13(12)9-17;1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4;1-2-3-4-5;/h6-7,18H,4-5,8-10H2,1-3H3;1-2H,7-10H2,3-4H3;5H,4H2,1H3;1H4
• InChIKey: UIADZMJJJDKIMA-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-yn-1-ol;diethyl 2,2-bis(prop-2-ynyl)propanedioate;diethyl 5-(hydroxymethyl)-6-methyl-1,3-dihydroindene-2,2-dicarboxylate;methane?

The IUPAC name of but-2-yn-1-ol;diethyl 2,2-bis(prop-2-ynyl)propanedioate;diethyl 5-(hydroxymethyl)-6-methyl-1,3-dihydroindene-2,2-dicarboxylate;methane (CID 161097787) is but-2-yn-1-ol;diethyl 2,2-bis(prop-2-ynyl)propanedioate;diethyl 5-(hydroxymethyl)-6-methyl-1,3-dihydroindene-2,2-dicarboxylate;methane.

What is the SMILES notation for but-2-yn-1-ol;diethyl 2,2-bis(prop-2-ynyl)propanedioate;diethyl 5-(hydroxymethyl)-6-methyl-1,3-dihydroindene-2,2-dicarboxylate;methane?

The canonical SMILES for but-2-yn-1-ol;diethyl 2,2-bis(prop-2-ynyl)propanedioate;diethyl 5-(hydroxymethyl)-6-methyl-1,3-dihydroindene-2,2-dicarboxylate;methane is C.C#CCC(CC#C)(C(=O)OCC)C(=O)OCC.CC#CCO.CCOC(=O)C1(C(=O)OCC)Cc2cc(C)c(CO)cc2C1.

What is the InChIKey of but-2-yn-1-ol;diethyl 2,2-bis(prop-2-ynyl)propanedioate;diethyl 5-(hydroxymethyl)-6-methyl-1,3-dihydroindene-2,2-dicarboxylate;methane?

The InChIKey is UIADZMJJJDKIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5.C13H16O4.C4H6O.CH4/c1-4-21-15(19)17(16(20)22-5-2)8-12-6-11(3)14(10-18)7-13(12)9-17;1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4;1-2-3-4-5;/h6-7,18H,4-5,8-10H2,1-3H3;1-2H,7-10H2,3-4H3;5H,4H2,1H3;1H4.

What are the key properties of but-2-yn-1-ol;diethyl 2,2-bis(prop-2-ynyl)propanedioate;diethyl 5-(hydroxymethyl)-6-methyl-1,3-dihydroindene-2,2-dicarboxylate;methane?

but-2-yn-1-ol;diethyl 2,2-bis(prop-2-ynyl)propanedioate;diethyl 5-(hydroxymethyl)-6-methyl-1,3-dihydroindene-2,2-dicarboxylate;methane has a molecular weight of 628.76 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-yn-1-ol;diethyl 2,2-bis(prop-2-ynyl)propanedioate;diethyl 5-(hydroxymethyl)-6-methyl-1,3-dihydroindene-2,2-dicarboxylate;methane is sourced from PubChem (CID 161097787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).