2,5-dimethylhex-3-yne-2,5-diol;2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[6-(2-hydroxyethoxy)-3,6-dimethyloct-4-yn-3-yl]oxyethanol;2-[5-(2-hydroxyethoxy)-2,5,7-trimethyl-2-propan-2-yloct-3-ynoxy]ethanol;methane;2-[(E)-pent-2-en-4-yn-2-yl]oxyethanol;2,5,7-trimethyl-2-propan-2-yloct-3-yne-1,5-diol

C95H202O19 — CID 158160915

IUPAC2,5-dimethylhex-3-yne-2,5-diol;2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[6-(2-hydroxyethoxy)-3,6-dimethyloct-4-yn-3-yl]oxyethanol;2-[5-(2-hydroxyethoxy)-2,5,7-trimethyl-2-propan-2-yloct-3-ynoxy]ethanol;methane;2-[(E)-pent-2-en-4-yn-2-yl]oxyethanol;2,5,7-trimethyl-2-propan-2-yloct-3-yne-1,5-diol
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C#C/C=C(\C)OCCO.C#CC(C)(CC(C)C)OCCO.CC(C)(O)C#CC(C)(C)O.CC(C)(O)C#CC(C)(C)OCCO.CC(C)CC(C)(C#CC(C)(COCCO)C(C)C)OCCO.CC(C)CC(C)(O)C#CC(C)(CO)C(C)C.CCC(C)(C#CC(C)(CC)OCCO)OCCO
InChIInChI=1S/C18H34O4.C14H26O4.C14H26O2.C10H18O3.C10H18O2.C8H14O2.C7H10O2.14CH4/c1-15(2)13-18(6,22-12-10-20)8-7-17(5,16(3)4)14-21-11-9-19;1-5-13(3,17-11-9-15)7-8-14(4,6-2)18-12-10-16;1-11(2)9-14(6,16)8-7-13(5,10-15)12(3)4;1-9(2,12)5-6-10(3,4)13-8-7-11;1-5-10(4,8-9(2)3)12-7-6-11;1-7(2,9)5-6-8(3,4)10;1-3-4-7(2)9-6-5-8;;;;;;;;;;;;;;/h15-16,19-20H,9-14H2,1-6H3;15-16H,5-6,9-12H2,1-4H3;11-12,15-16H,9-10H2,1-6H3;11-12H,7-8H2,1-4H3;1,9,11H,6-8H2,2-4H3;9-10H,1-4H3;1,4,8H,5-6H2,2H3;14*1H4/b;;;;;;7-4+;;;;;;;;;;;;;;
InChIKeyFWGLHWJKXCEXJI-GOLUFKROSA-N
MW1648.64 g/mol
LogP18.21
Rot. Bonds33

About 2,5-dimethylhex-3-yne-2,5-diol;2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[6-(2-hydroxyethoxy)-3,6-dimethyloct-4-yn-3-yl]oxyethanol;2-[5-(2-hydroxyethoxy)-2,5,7-trimethyl-2-propan-2-yloct-3-ynoxy]ethanol;methane;2-[(E)-pent-2-en-4-yn-2-yl]oxyethanol;2,5,7-trimethyl-2-propan-2-yloct-3-yne-1,5-diol

2,5-dimethylhex-3-yne-2,5-diol;2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[6-(2-hydroxyethoxy)-3,6-dimethyloct-4-yn-3-yl]oxyethanol;2-[5-(2-hydroxyethoxy)-2,5,7-trimethyl-2-propan-2-yloct-3-ynoxy]ethanol;methane;2-[(E)-pent-2-en-4-yn-2-yl]oxyethanol;2,5,7-trimethyl-2-propan-2-yloct-3-yne-1,5-diol (PubChem CID 158160915) has the molecular formula C95H202O19 and a molecular weight of 1648.64 g/mol. Its IUPAC name is 2,5-dimethylhex-3-yne-2,5-diol;2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[6-(2-hydroxyethoxy)-3,6-dimethyloct-4-yn-3-yl]oxyethanol;2-[5-(2-hydroxyethoxy)-2,5,7-trimethyl-2-propan-2-yloct-3-ynoxy]ethanol;methane;2-[(E)-pent-2-en-4-yn-2-yl]oxyethanol;2,5,7-trimethyl-2-propan-2-yloct-3-yne-1,5-diol.

Molecular Properties

Compound Name2,5-dimethylhex-3-yne-2,5-diol;2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[6-(2-hydroxyethoxy)-3,6-dimethyloct-4-yn-3-yl]oxyethanol;2-[5-(2-hydroxyethoxy)-2,5,7-trimethyl-2-propan-2-yloct-3-ynoxy]ethanol;methane;2-[(E)-pent-2-en-4-yn-2-yl]oxyethanol;2,5,7-trimethyl-2-propan-2-yloct-3-yne-1,5-diol
PubChem CID158160915
Molecular FormulaC95H202O19
Molecular Weight1648.64 g/mol
Exact Mass1647.48
IUPAC Name2,5-dimethylhex-3-yne-2,5-diol;2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[6-(2-hydroxyethoxy)-3,6-dimethyloct-4-yn-3-yl]oxyethanol;2-[5-(2-hydroxyethoxy)-2,5,7-trimethyl-2-propan-2-yloct-3-ynoxy]ethanol;methane;2-[(E)-pent-2-en-4-yn-2-yl]oxyethanol;2,5,7-trimethyl-2-propan-2-yloct-3-yne-1,5-diol
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C#C/C=C(\C)OCCO.C#CC(C)(CC(C)C)OCCO.CC(C)(O)C#CC(C)(C)O.CC(C)(O)C#CC(C)(C)OCCO.CC(C)CC(C)(C#CC(C)(COCCO)C(C)C)OCCO.CC(C)CC(C)(O)C#CC(C)(CO)C(C)C.CCC(C)(C#CC(C)(CC)OCCO)OCCO
InChIInChI=1S/C18H34O4.C14H26O4.C14H26O2.C10H18O3.C10H18O2.C8H14O2.C7H10O2.14CH4/c1-15(2)13-18(6,22-12-10-20)8-7-17(5,16(3)4)14-21-11-9-19;1-5-13(3,17-11-9-15)7-8-14(4,6-2)18-12-10-16;1-11(2)9-14(6,16)8-7-13(5,10-15)12(3)4;1-9(2,12)5-6-10(3,4)13-8-7-11;1-5-10(4,8-9(2)3)12-7-6-11;1-7(2,9)5-6-8(3,4)10;1-3-4-7(2)9-6-5-8;;;;;;;;;;;;;;/h15-16,19-20H,9-14H2,1-6H3;15-16H,5-6,9-12H2,1-4H3;11-12,15-16H,9-10H2,1-6H3;11-12H,7-8H2,1-4H3;1,9,11H,6-8H2,2-4H3;9-10H,1-4H3;1,4,8H,5-6H2,2H3;14*1H4/b;;;;;;7-4+;;;;;;;;;;;;;;
InChIKeyFWGLHWJKXCEXJI-GOLUFKROSA-N
XLogP18.21
TPSA307.37 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds33
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001648.64
LogP ≤ 518.21
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2,5-dimethylhex-3-yne-2,5-diol;2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[6-(2-hydroxyethoxy)-3,6-dimethyloct-4-yn-3-yl]oxyethanol;2-[5-(2-hydroxyethoxy)-2,5,7-trimethyl-2-propan-2-yloct-3-ynoxy]ethanol;methane;2-[(E)-pent-2-en-4-yn-2-yl]oxyethanol;2,5,7-trimethyl-2-propan-2-yloct-3-yne-1,5-diol 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 2,5-dimethylhex-3-yne-2,5-diol;2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[6-(2-hydroxyethoxy)-3,6-dimethyloct-4-yn-3-yl]oxyethanol;2-[5-(2-hydroxyethoxy)-2,5,7-trimethyl-2-propan-2-yloct-3-ynoxy]ethanol;methane;2-[(E)-pent-2-en-4-yn-2-yl]oxyethanol;2,5,7-trimethyl-2-propan-2-yloct-3-yne-1,5-diol?
The IUPAC name of 2,5-dimethylhex-3-yne-2,5-diol;2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[6-(2-hydroxyethoxy)-3,6-dimethyloct-4-yn-3-yl]oxyethanol;2-[5-(2-hydroxyethoxy)-2,5,7-trimethyl-2-propan-2-yloct-3-ynoxy]ethanol;methane;2-[(E)-pent-2-en-4-yn-2-yl]oxyethanol;2,5,7-trimethyl-2-propan-2-yloct-3-yne-1,5-diol (CID 158160915) is 2,5-dimethylhex-3-yne-2,5-diol;2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[6-(2-hydroxyethoxy)-3,6-dimethyloct-4-yn-3-yl]oxyethanol;2-[5-(2-hydroxyethoxy)-2,5,7-trimethyl-2-propan-2-yloct-3-ynoxy]ethanol;methane;2-[(E)-pent-2-en-4-yn-2-yl]oxyethanol;2,5,7-trimethyl-2-propan-2-yloct-3-yne-1,5-diol.
What is the SMILES notation for 2,5-dimethylhex-3-yne-2,5-diol;2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[6-(2-hydroxyethoxy)-3,6-dimethyloct-4-yn-3-yl]oxyethanol;2-[5-(2-hydroxyethoxy)-2,5,7-trimethyl-2-propan-2-yloct-3-ynoxy]ethanol;methane;2-[(E)-pent-2-en-4-yn-2-yl]oxyethanol;2,5,7-trimethyl-2-propan-2-yloct-3-yne-1,5-diol?
The canonical SMILES for 2,5-dimethylhex-3-yne-2,5-diol;2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[6-(2-hydroxyethoxy)-3,6-dimethyloct-4-yn-3-yl]oxyethanol;2-[5-(2-hydroxyethoxy)-2,5,7-trimethyl-2-propan-2-yloct-3-ynoxy]ethanol;methane;2-[(E)-pent-2-en-4-yn-2-yl]oxyethanol;2,5,7-trimethyl-2-propan-2-yloct-3-yne-1,5-diol is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C#C/C=C(\C)OCCO.C#CC(C)(CC(C)C)OCCO.CC(C)(O)C#CC(C)(C)O.CC(C)(O)C#CC(C)(C)OCCO.CC(C)CC(C)(C#CC(C)(COCCO)C(C)C)OCCO.CC(C)CC(C)(O)C#CC(C)(CO)C(C)C.CCC(C)(C#CC(C)(CC)OCCO)OCCO.
What is the InChIKey of 2,5-dimethylhex-3-yne-2,5-diol;2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[6-(2-hydroxyethoxy)-3,6-dimethyloct-4-yn-3-yl]oxyethanol;2-[5-(2-hydroxyethoxy)-2,5,7-trimethyl-2-propan-2-yloct-3-ynoxy]ethanol;methane;2-[(E)-pent-2-en-4-yn-2-yl]oxyethanol;2,5,7-trimethyl-2-propan-2-yloct-3-yne-1,5-diol?
The InChIKey is FWGLHWJKXCEXJI-GOLUFKROSA-N. The full InChI is InChI=1S/C18H34O4.C14H26O4.C14H26O2.C10H18O3.C10H18O2.C8H14O2.C7H10O2.14CH4/c1-15(2)13-18(6,22-12-10-20)8-7-17(5,16(3)4)14-21-11-9-19;1-5-13(3,17-11-9-15)7-8-14(4,6-2)18-12-10-16;1-11(2)9-14(6,16)8-7-13(5,10-15)12(3)4;1-9(2,12)5-6-10(3,4)13-8-7-11;1-5-10(4,8-9(2)3)12-7-6-11;1-7(2,9)5-6-8(3,4)10;1-3-4-7(2)9-6-5-8;;;;;;;;;;;;;;/h15-16,19-20H,9-14H2,1-6H3;15-16H,5-6,9-12H2,1-4H3;11-12,15-16H,9-10H2,1-6H3;11-12H,7-8H2,1-4H3;1,9,11H,6-8H2,2-4H3;9-10H,1-4H3;1,4,8H,5-6H2,2H3;14*1H4/b;;;;;;7-4+;;;;;;;;;;;;;;.
What are the key properties of 2,5-dimethylhex-3-yne-2,5-diol;2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[6-(2-hydroxyethoxy)-3,6-dimethyloct-4-yn-3-yl]oxyethanol;2-[5-(2-hydroxyethoxy)-2,5,7-trimethyl-2-propan-2-yloct-3-ynoxy]ethanol;methane;2-[(E)-pent-2-en-4-yn-2-yl]oxyethanol;2,5,7-trimethyl-2-propan-2-yloct-3-yne-1,5-diol?
2,5-dimethylhex-3-yne-2,5-diol;2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[6-(2-hydroxyethoxy)-3,6-dimethyloct-4-yn-3-yl]oxyethanol;2-[5-(2-hydroxyethoxy)-2,5,7-trimethyl-2-propan-2-yloct-3-ynoxy]ethanol;methane;2-[(E)-pent-2-en-4-yn-2-yl]oxyethanol;2,5,7-trimethyl-2-propan-2-yloct-3-yne-1,5-diol has a molecular weight of 1648.64 g/mol, XLogP of 18.21, 33 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhex-3-yne-2,5-diol;2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[6-(2-hydroxyethoxy)-3,6-dimethyloct-4-yn-3-yl]oxyethanol;2-[5-(2-hydroxyethoxy)-2,5,7-trimethyl-2-propan-2-yloct-3-ynoxy]ethanol;methane;2-[(E)-pent-2-en-4-yn-2-yl]oxyethanol;2,5,7-trimethyl-2-propan-2-yloct-3-yne-1,5-diol is sourced from PubChem (CID 158160915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).