oxirane;5,5,6-trimethylundec-3-yne-2,2-diol

C16H30O3 — CID 87238261

IUPACoxirane;5,5,6-trimethylundec-3-yne-2,2-diol
SMILESC1CO1.CCCCCC(C)C(C)(C)C#CC(C)(O)O
InChIInChI=1S/C14H26O2.C2H4O/c1-6-7-8-9-12(2)13(3,4)10-11-14(5,15)16;1-2-3-1/h12,15-16H,6-9H2,1-5H3;1-2H2
InChIKeyONMVSVIZFZODEG-UHFFFAOYSA-N
MW270.41 g/mol
LogP2.95
Rot. Bonds5

About oxirane;5,5,6-trimethylundec-3-yne-2,2-diol

oxirane;5,5,6-trimethylundec-3-yne-2,2-diol (PubChem CID 87238261) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is oxirane;5,5,6-trimethylundec-3-yne-2,2-diol.

Molecular Properties

Compound Nameoxirane;5,5,6-trimethylundec-3-yne-2,2-diol
PubChem CID87238261
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Nameoxirane;5,5,6-trimethylundec-3-yne-2,2-diol
SMILESC1CO1.CCCCCC(C)C(C)(C)C#CC(C)(O)O
InChIInChI=1S/C14H26O2.C2H4O/c1-6-7-8-9-12(2)13(3,4)10-11-14(5,15)16;1-2-3-1/h12,15-16H,6-9H2,1-5H3;1-2H2
InChIKeyONMVSVIZFZODEG-UHFFFAOYSA-N
XLogP2.95
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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;5,5,6-trimethylundec-3-yne-2,2-diol?
The IUPAC name of oxirane;5,5,6-trimethylundec-3-yne-2,2-diol (CID 87238261) is oxirane;5,5,6-trimethylundec-3-yne-2,2-diol.
What is the SMILES notation for oxirane;5,5,6-trimethylundec-3-yne-2,2-diol?
The canonical SMILES for oxirane;5,5,6-trimethylundec-3-yne-2,2-diol is C1CO1.CCCCCC(C)C(C)(C)C#CC(C)(O)O.
What is the InChIKey of oxirane;5,5,6-trimethylundec-3-yne-2,2-diol?
The InChIKey is ONMVSVIZFZODEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2.C2H4O/c1-6-7-8-9-12(2)13(3,4)10-11-14(5,15)16;1-2-3-1/h12,15-16H,6-9H2,1-5H3;1-2H2.
What are the key properties of oxirane;5,5,6-trimethylundec-3-yne-2,2-diol?
oxirane;5,5,6-trimethylundec-3-yne-2,2-diol has a molecular weight of 270.41 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxirane;5,5,6-trimethylundec-3-yne-2,2-diol is sourced from PubChem (CID 87238261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).