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

C14H26O2 — CID 20837618

IUPAC5,5,6-trimethylundec-3-yne-2,2-diol
SMILESCCCCCC(C)C(C)(C)C#CC(C)(O)O
InChIInChI=1S/C14H26O2/c1-6-7-8-9-12(2)13(3,4)10-11-14(5,15)16/h12,15-16H,6-9H2,1-5H3
InChIKeyAGGCEDYMGLPKNS-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.93
Rot. Bonds5

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

5,5,6-trimethylundec-3-yne-2,2-diol (PubChem CID 20837618) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 5,5,6-trimethylundec-3-yne-2,2-diol.

Molecular Properties

Compound Name5,5,6-trimethylundec-3-yne-2,2-diol
PubChem CID20837618
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name5,5,6-trimethylundec-3-yne-2,2-diol
SMILESCCCCCC(C)C(C)(C)C#CC(C)(O)O
InChIInChI=1S/C14H26O2/c1-6-7-8-9-12(2)13(3,4)10-11-14(5,15)16/h12,15-16H,6-9H2,1-5H3
InChIKeyAGGCEDYMGLPKNS-UHFFFAOYSA-N
XLogP2.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5,6-trimethylundec-3-yne-2,2-diol?
The IUPAC name of 5,5,6-trimethylundec-3-yne-2,2-diol (CID 20837618) is 5,5,6-trimethylundec-3-yne-2,2-diol.
What is the SMILES notation for 5,5,6-trimethylundec-3-yne-2,2-diol?
The canonical SMILES for 5,5,6-trimethylundec-3-yne-2,2-diol is CCCCCC(C)C(C)(C)C#CC(C)(O)O.
What is the InChIKey of 5,5,6-trimethylundec-3-yne-2,2-diol?
The InChIKey is AGGCEDYMGLPKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-6-7-8-9-12(2)13(3,4)10-11-14(5,15)16/h12,15-16H,6-9H2,1-5H3.
What are the key properties of 5,5,6-trimethylundec-3-yne-2,2-diol?
5,5,6-trimethylundec-3-yne-2,2-diol has a molecular weight of 226.36 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6-trimethylundec-3-yne-2,2-diol is sourced from PubChem (CID 20837618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).