ethynol;2,4,7,9-tetramethyldec-5-yne-4,7-diol

C16H28O3 — CID 88790706

IUPACethynol;2,4,7,9-tetramethyldec-5-yne-4,7-diol
SMILESC#CO.CC(C)CC(C)(O)C#CC(C)(O)CC(C)C
InChIInChI=1S/C14H26O2.C2H2O/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4;1-2-3/h11-12,15-16H,9-10H2,1-6H3;1,3H
InChIKeyIWSRYRXARYGUSH-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.53
Rot. Bonds4

About ethynol;2,4,7,9-tetramethyldec-5-yne-4,7-diol

ethynol;2,4,7,9-tetramethyldec-5-yne-4,7-diol (PubChem CID 88790706) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethynol;2,4,7,9-tetramethyldec-5-yne-4,7-diol.

Molecular Properties

Compound Nameethynol;2,4,7,9-tetramethyldec-5-yne-4,7-diol
PubChem CID88790706
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethynol;2,4,7,9-tetramethyldec-5-yne-4,7-diol
SMILESC#CO.CC(C)CC(C)(O)C#CC(C)(O)CC(C)C
InChIInChI=1S/C14H26O2.C2H2O/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4;1-2-3/h11-12,15-16H,9-10H2,1-6H3;1,3H
InChIKeyIWSRYRXARYGUSH-UHFFFAOYSA-N
XLogP2.53
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethynol;2,4,7,9-tetramethyldec-5-yne-4,7-diol?
The IUPAC name of ethynol;2,4,7,9-tetramethyldec-5-yne-4,7-diol (CID 88790706) is ethynol;2,4,7,9-tetramethyldec-5-yne-4,7-diol.
What is the SMILES notation for ethynol;2,4,7,9-tetramethyldec-5-yne-4,7-diol?
The canonical SMILES for ethynol;2,4,7,9-tetramethyldec-5-yne-4,7-diol is C#CO.CC(C)CC(C)(O)C#CC(C)(O)CC(C)C.
What is the InChIKey of ethynol;2,4,7,9-tetramethyldec-5-yne-4,7-diol?
The InChIKey is IWSRYRXARYGUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2.C2H2O/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4;1-2-3/h11-12,15-16H,9-10H2,1-6H3;1,3H.
What are the key properties of ethynol;2,4,7,9-tetramethyldec-5-yne-4,7-diol?
ethynol;2,4,7,9-tetramethyldec-5-yne-4,7-diol has a molecular weight of 268.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethynol;2,4,7,9-tetramethyldec-5-yne-4,7-diol is sourced from PubChem (CID 88790706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).