but-1-yne;hexa-2,4-diyne-1,6-diol;6-hydroxyhexa-2,4-diynyl propanoate;methane;pent-2-yn-1-ol;7-propanoyloxyhepta-3,5-diynoic acid;prop-2-yn-1-ol

C43H68O11 — CID 159999882

IUPACbut-1-yne;hexa-2,4-diyne-1,6-diol;6-hydroxyhexa-2,4-diynyl propanoate;methane;pent-2-yn-1-ol;7-propanoyloxyhepta-3,5-diynoic acid;prop-2-yn-1-ol
SMILESC.C.C.C.C.C.C#CCC.C#CCO.CCC#CCO.CCC(=O)OCC#CC#CCC(=O)O.CCC(=O)OCC#CC#CCO.OCC#CC#CCO
InChIInChI=1S/C10H10O4.C9H10O3.C6H6O2.C5H8O.C4H6.C3H4O.6CH4/c1-2-10(13)14-8-6-4-3-5-7-9(11)12;1-2-9(11)12-8-6-4-3-5-7-10;7-5-3-1-2-4-6-8;1-2-3-4-5-6;1-3-4-2;1-2-3-4;;;;;;/h2,7-8H2,1H3,(H,11,12);10H,2,7-8H2,1H3;7-8H,5-6H2;6H,2,5H2,1H3;1H,4H2,2H3;1,4H,3H2;6*1H4
InChIKeyOIAJIDMMBUUCAU-UHFFFAOYSA-N
MW761.01 g/mol
LogP4.19
Rot. Bonds5

About but-1-yne;hexa-2,4-diyne-1,6-diol;6-hydroxyhexa-2,4-diynyl propanoate;methane;pent-2-yn-1-ol;7-propanoyloxyhepta-3,5-diynoic acid;prop-2-yn-1-ol

but-1-yne;hexa-2,4-diyne-1,6-diol;6-hydroxyhexa-2,4-diynyl propanoate;methane;pent-2-yn-1-ol;7-propanoyloxyhepta-3,5-diynoic acid;prop-2-yn-1-ol (PubChem CID 159999882) has the molecular formula C43H68O11 and a molecular weight of 761.01 g/mol. Its IUPAC name is but-1-yne;hexa-2,4-diyne-1,6-diol;6-hydroxyhexa-2,4-diynyl propanoate;methane;pent-2-yn-1-ol;7-propanoyloxyhepta-3,5-diynoic acid;prop-2-yn-1-ol.

Molecular Properties

Compound Namebut-1-yne;hexa-2,4-diyne-1,6-diol;6-hydroxyhexa-2,4-diynyl propanoate;methane;pent-2-yn-1-ol;7-propanoyloxyhepta-3,5-diynoic acid;prop-2-yn-1-ol
PubChem CID159999882
Molecular FormulaC43H68O11
Molecular Weight761.01 g/mol
Exact Mass760.48
IUPAC Namebut-1-yne;hexa-2,4-diyne-1,6-diol;6-hydroxyhexa-2,4-diynyl propanoate;methane;pent-2-yn-1-ol;7-propanoyloxyhepta-3,5-diynoic acid;prop-2-yn-1-ol
SMILESC.C.C.C.C.C.C#CCC.C#CCO.CCC#CCO.CCC(=O)OCC#CC#CCC(=O)O.CCC(=O)OCC#CC#CCO.OCC#CC#CCO
InChIInChI=1S/C10H10O4.C9H10O3.C6H6O2.C5H8O.C4H6.C3H4O.6CH4/c1-2-10(13)14-8-6-4-3-5-7-9(11)12;1-2-9(11)12-8-6-4-3-5-7-10;7-5-3-1-2-4-6-8;1-2-3-4-5-6;1-3-4-2;1-2-3-4;;;;;;/h2,7-8H2,1H3,(H,11,12);10H,2,7-8H2,1H3;7-8H,5-6H2;6H,2,5H2,1H3;1H,4H2,2H3;1,4H,3H2;6*1H4
InChIKeyOIAJIDMMBUUCAU-UHFFFAOYSA-N
XLogP4.19
TPSA191.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.01
LogP ≤ 54.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze but-1-yne;hexa-2,4-diyne-1,6-diol;6-hydroxyhexa-2,4-diynyl propanoate;methane;pent-2-yn-1-ol;7-propanoyloxyhepta-3,5-diynoic acid;prop-2-yn-1-ol 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 but-1-yne;hexa-2,4-diyne-1,6-diol;6-hydroxyhexa-2,4-diynyl propanoate;methane;pent-2-yn-1-ol;7-propanoyloxyhepta-3,5-diynoic acid;prop-2-yn-1-ol?
The IUPAC name of but-1-yne;hexa-2,4-diyne-1,6-diol;6-hydroxyhexa-2,4-diynyl propanoate;methane;pent-2-yn-1-ol;7-propanoyloxyhepta-3,5-diynoic acid;prop-2-yn-1-ol (CID 159999882) is but-1-yne;hexa-2,4-diyne-1,6-diol;6-hydroxyhexa-2,4-diynyl propanoate;methane;pent-2-yn-1-ol;7-propanoyloxyhepta-3,5-diynoic acid;prop-2-yn-1-ol.
What is the SMILES notation for but-1-yne;hexa-2,4-diyne-1,6-diol;6-hydroxyhexa-2,4-diynyl propanoate;methane;pent-2-yn-1-ol;7-propanoyloxyhepta-3,5-diynoic acid;prop-2-yn-1-ol?
The canonical SMILES for but-1-yne;hexa-2,4-diyne-1,6-diol;6-hydroxyhexa-2,4-diynyl propanoate;methane;pent-2-yn-1-ol;7-propanoyloxyhepta-3,5-diynoic acid;prop-2-yn-1-ol is C.C.C.C.C.C.C#CCC.C#CCO.CCC#CCO.CCC(=O)OCC#CC#CCC(=O)O.CCC(=O)OCC#CC#CCO.OCC#CC#CCO.
What is the InChIKey of but-1-yne;hexa-2,4-diyne-1,6-diol;6-hydroxyhexa-2,4-diynyl propanoate;methane;pent-2-yn-1-ol;7-propanoyloxyhepta-3,5-diynoic acid;prop-2-yn-1-ol?
The InChIKey is OIAJIDMMBUUCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4.C9H10O3.C6H6O2.C5H8O.C4H6.C3H4O.6CH4/c1-2-10(13)14-8-6-4-3-5-7-9(11)12;1-2-9(11)12-8-6-4-3-5-7-10;7-5-3-1-2-4-6-8;1-2-3-4-5-6;1-3-4-2;1-2-3-4;;;;;;/h2,7-8H2,1H3,(H,11,12);10H,2,7-8H2,1H3;7-8H,5-6H2;6H,2,5H2,1H3;1H,4H2,2H3;1,4H,3H2;6*1H4.
What are the key properties of but-1-yne;hexa-2,4-diyne-1,6-diol;6-hydroxyhexa-2,4-diynyl propanoate;methane;pent-2-yn-1-ol;7-propanoyloxyhepta-3,5-diynoic acid;prop-2-yn-1-ol?
but-1-yne;hexa-2,4-diyne-1,6-diol;6-hydroxyhexa-2,4-diynyl propanoate;methane;pent-2-yn-1-ol;7-propanoyloxyhepta-3,5-diynoic acid;prop-2-yn-1-ol has a molecular weight of 761.01 g/mol, XLogP of 4.19, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;hexa-2,4-diyne-1,6-diol;6-hydroxyhexa-2,4-diynyl propanoate;methane;pent-2-yn-1-ol;7-propanoyloxyhepta-3,5-diynoic acid;prop-2-yn-1-ol is sourced from PubChem (CID 159999882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).