9,12-bis(2-hydroxyethoxy)-3,6-dimethyldodeca-4,10-diyne-3,6-diol

C18H30O6 — CID 129205019

IUPAC9,12-bis(2-hydroxyethoxy)-3,6-dimethyldodeca-4,10-diyne-3,6-diol
SMILESCCC(C)(O)C#CC(C)(O)CCC(C#CCOCCO)OCCO
InChIInChI=1S/C18H30O6/c1-4-17(2,21)9-10-18(3,22)8-7-16(24-15-12-20)6-5-13-23-14-11-19/h16,19-22H,4,7-8,11-15H2,1-3H3
InChIKeyMWURIBKJPZUEOB-UHFFFAOYSA-N
MW342.43 g/mol
LogP0.07
Rot. Bonds10

About 9,12-bis(2-hydroxyethoxy)-3,6-dimethyldodeca-4,10-diyne-3,6-diol

9,12-bis(2-hydroxyethoxy)-3,6-dimethyldodeca-4,10-diyne-3,6-diol (PubChem CID 129205019) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is 9,12-bis(2-hydroxyethoxy)-3,6-dimethyldodeca-4,10-diyne-3,6-diol.

Molecular Properties

Compound Name9,12-bis(2-hydroxyethoxy)-3,6-dimethyldodeca-4,10-diyne-3,6-diol
PubChem CID129205019
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name9,12-bis(2-hydroxyethoxy)-3,6-dimethyldodeca-4,10-diyne-3,6-diol
SMILESCCC(C)(O)C#CC(C)(O)CCC(C#CCOCCO)OCCO
InChIInChI=1S/C18H30O6/c1-4-17(2,21)9-10-18(3,22)8-7-16(24-15-12-20)6-5-13-23-14-11-19/h16,19-22H,4,7-8,11-15H2,1-3H3
InChIKeyMWURIBKJPZUEOB-UHFFFAOYSA-N
XLogP0.07
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,12-bis(2-hydroxyethoxy)-3,6-dimethyldodeca-4,10-diyne-3,6-diol?
The IUPAC name of 9,12-bis(2-hydroxyethoxy)-3,6-dimethyldodeca-4,10-diyne-3,6-diol (CID 129205019) is 9,12-bis(2-hydroxyethoxy)-3,6-dimethyldodeca-4,10-diyne-3,6-diol.
What is the SMILES notation for 9,12-bis(2-hydroxyethoxy)-3,6-dimethyldodeca-4,10-diyne-3,6-diol?
The canonical SMILES for 9,12-bis(2-hydroxyethoxy)-3,6-dimethyldodeca-4,10-diyne-3,6-diol is CCC(C)(O)C#CC(C)(O)CCC(C#CCOCCO)OCCO.
What is the InChIKey of 9,12-bis(2-hydroxyethoxy)-3,6-dimethyldodeca-4,10-diyne-3,6-diol?
The InChIKey is MWURIBKJPZUEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-4-17(2,21)9-10-18(3,22)8-7-16(24-15-12-20)6-5-13-23-14-11-19/h16,19-22H,4,7-8,11-15H2,1-3H3.
What are the key properties of 9,12-bis(2-hydroxyethoxy)-3,6-dimethyldodeca-4,10-diyne-3,6-diol?
9,12-bis(2-hydroxyethoxy)-3,6-dimethyldodeca-4,10-diyne-3,6-diol has a molecular weight of 342.43 g/mol, XLogP of 0.07, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12-bis(2-hydroxyethoxy)-3,6-dimethyldodeca-4,10-diyne-3,6-diol is sourced from PubChem (CID 129205019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).