2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[9-(2-hydroxyethoxy)-2,4,6,9,11,13-hexamethyltetradec-7-yn-6-yl]oxyethanol

C44H82O9 — CID 161270672

IUPAC2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[9-(2-hydroxyethoxy)-2,4,6,9,11,13-hexamethyltetradec-7-yn-6-yl]oxyethanol
SMILESC#CC(C)(CC(C)C)OCCO.CC(C)(O)C#CC(C)(C)OCCO.CC(C)CC(C)CC(C)(C#CC(C)(CC(C)CC(C)C)OCCO)OCCO
InChIInChI=1S/C24H46O4.C10H18O3.C10H18O2/c1-19(2)15-21(5)17-23(7,27-13-11-25)9-10-24(8,28-14-12-26)18-22(6)16-20(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/h19-22,25-26H,11-18H2,1-8H3;11-12H,7-8H2,1-4H3;1,9,11H,6-8H2,2-4H3
InChIKeyVDTRFPWBCXSUNR-UHFFFAOYSA-N
MW755.13 g/mol
LogP6.65
Rot. Bonds22

About 2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[9-(2-hydroxyethoxy)-2,4,6,9,11,13-hexamethyltetradec-7-yn-6-yl]oxyethanol

2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[9-(2-hydroxyethoxy)-2,4,6,9,11,13-hexamethyltetradec-7-yn-6-yl]oxyethanol (PubChem CID 161270672) has the molecular formula C44H82O9 and a molecular weight of 755.13 g/mol. Its IUPAC name is 2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[9-(2-hydroxyethoxy)-2,4,6,9,11,13-hexamethyltetradec-7-yn-6-yl]oxyethanol.

Molecular Properties

Compound Name2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[9-(2-hydroxyethoxy)-2,4,6,9,11,13-hexamethyltetradec-7-yn-6-yl]oxyethanol
PubChem CID161270672
Molecular FormulaC44H82O9
Molecular Weight755.13 g/mol
Exact Mass754.60
IUPAC Name2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[9-(2-hydroxyethoxy)-2,4,6,9,11,13-hexamethyltetradec-7-yn-6-yl]oxyethanol
SMILESC#CC(C)(CC(C)C)OCCO.CC(C)(O)C#CC(C)(C)OCCO.CC(C)CC(C)CC(C)(C#CC(C)(CC(C)CC(C)C)OCCO)OCCO
InChIInChI=1S/C24H46O4.C10H18O3.C10H18O2/c1-19(2)15-21(5)17-23(7,27-13-11-25)9-10-24(8,28-14-12-26)18-22(6)16-20(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/h19-22,25-26H,11-18H2,1-8H3;11-12H,7-8H2,1-4H3;1,9,11H,6-8H2,2-4H3
InChIKeyVDTRFPWBCXSUNR-UHFFFAOYSA-N
XLogP6.65
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.13
LogP ≤ 56.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[9-(2-hydroxyethoxy)-2,4,6,9,11,13-hexamethyltetradec-7-yn-6-yl]oxyethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[9-(2-hydroxyethoxy)-2,4,6,9,11,13-hexamethyltetradec-7-yn-6-yl]oxyethanol?
The IUPAC name of 2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[9-(2-hydroxyethoxy)-2,4,6,9,11,13-hexamethyltetradec-7-yn-6-yl]oxyethanol (CID 161270672) is 2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[9-(2-hydroxyethoxy)-2,4,6,9,11,13-hexamethyltetradec-7-yn-6-yl]oxyethanol.
What is the SMILES notation for 2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[9-(2-hydroxyethoxy)-2,4,6,9,11,13-hexamethyltetradec-7-yn-6-yl]oxyethanol?
The canonical SMILES for 2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[9-(2-hydroxyethoxy)-2,4,6,9,11,13-hexamethyltetradec-7-yn-6-yl]oxyethanol is C#CC(C)(CC(C)C)OCCO.CC(C)(O)C#CC(C)(C)OCCO.CC(C)CC(C)CC(C)(C#CC(C)(CC(C)CC(C)C)OCCO)OCCO.
What is the InChIKey of 2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[9-(2-hydroxyethoxy)-2,4,6,9,11,13-hexamethyltetradec-7-yn-6-yl]oxyethanol?
The InChIKey is VDTRFPWBCXSUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4.C10H18O3.C10H18O2/c1-19(2)15-21(5)17-23(7,27-13-11-25)9-10-24(8,28-14-12-26)18-22(6)16-20(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/h19-22,25-26H,11-18H2,1-8H3;11-12H,7-8H2,1-4H3;1,9,11H,6-8H2,2-4H3.
What are the key properties of 2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[9-(2-hydroxyethoxy)-2,4,6,9,11,13-hexamethyltetradec-7-yn-6-yl]oxyethanol?
2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[9-(2-hydroxyethoxy)-2,4,6,9,11,13-hexamethyltetradec-7-yn-6-yl]oxyethanol has a molecular weight of 755.13 g/mol, XLogP of 6.65, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol;5-(2-hydroxyethoxy)-2,5-dimethylhex-3-yn-2-ol;2-[9-(2-hydroxyethoxy)-2,4,6,9,11,13-hexamethyltetradec-7-yn-6-yl]oxyethanol is sourced from PubChem (CID 161270672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).