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

C16H30O3 — CID 6453943

IUPACoxirane;2,4,7,9-tetramethyldec-5-yne-4,7-diol
SMILESC1CO1.CC(C)CC(C)(O)C#CC(C)(O)CC(C)C
InChIInChI=1S/C14H26O2.C2H4O/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4;1-2-3-1/h11-12,15-16H,9-10H2,1-6H3;1-2H2
InChIKeyAKTJDQZOTDDMKB-UHFFFAOYSA-N
MW270.41 g/mol
LogP2.60
Rot. Bonds4

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

oxirane;2,4,7,9-tetramethyldec-5-yne-4,7-diol (PubChem CID 6453943) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is oxirane;2,4,7,9-tetramethyldec-5-yne-4,7-diol.

Molecular Properties

Compound Nameoxirane;2,4,7,9-tetramethyldec-5-yne-4,7-diol
PubChem CID6453943
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Nameoxirane;2,4,7,9-tetramethyldec-5-yne-4,7-diol
SMILESC1CO1.CC(C)CC(C)(O)C#CC(C)(O)CC(C)C
InChIInChI=1S/C14H26O2.C2H4O/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4;1-2-3-1/h11-12,15-16H,9-10H2,1-6H3;1-2H2
InChIKeyAKTJDQZOTDDMKB-UHFFFAOYSA-N
XLogP2.60
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxirane;2,4,7,9-tetramethyldec-5-yne-4,7-diol?
The IUPAC name of oxirane;2,4,7,9-tetramethyldec-5-yne-4,7-diol (CID 6453943) is oxirane;2,4,7,9-tetramethyldec-5-yne-4,7-diol.
What is the SMILES notation for oxirane;2,4,7,9-tetramethyldec-5-yne-4,7-diol?
The canonical SMILES for oxirane;2,4,7,9-tetramethyldec-5-yne-4,7-diol is C1CO1.CC(C)CC(C)(O)C#CC(C)(O)CC(C)C.
What is the InChIKey of oxirane;2,4,7,9-tetramethyldec-5-yne-4,7-diol?
The InChIKey is AKTJDQZOTDDMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2.C2H4O/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4;1-2-3-1/h11-12,15-16H,9-10H2,1-6H3;1-2H2.
What are the key properties of oxirane;2,4,7,9-tetramethyldec-5-yne-4,7-diol?
oxirane;2,4,7,9-tetramethyldec-5-yne-4,7-diol has a molecular weight of 270.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxirane;2,4,7,9-tetramethyldec-5-yne-4,7-diol is sourced from PubChem (CID 6453943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).