2,2,4,4,8,8,10,10-octamethylundec-5-yn-1-ol

C19H36O — CID 118518087

IUPAC2,2,4,4,8,8,10,10-octamethylundec-5-yn-1-ol
SMILESCC(C)(C)CC(C)(C)CC#CC(C)(C)CC(C)(C)CO
InChIInChI=1S/C19H36O/c1-16(2,3)13-17(4,5)11-10-12-18(6,7)14-19(8,9)15-20/h20H,11,13-15H2,1-9H3
InChIKeyKYIWOEIQDNFQSJ-UHFFFAOYSA-N
MW280.50 g/mol
LogP5.28
Rot. Bonds5

About 2,2,4,4,8,8,10,10-octamethylundec-5-yn-1-ol

2,2,4,4,8,8,10,10-octamethylundec-5-yn-1-ol (PubChem CID 118518087) has the molecular formula C19H36O and a molecular weight of 280.50 g/mol. Its IUPAC name is 2,2,4,4,8,8,10,10-octamethylundec-5-yn-1-ol.

Molecular Properties

Compound Name2,2,4,4,8,8,10,10-octamethylundec-5-yn-1-ol
PubChem CID118518087
Molecular FormulaC19H36O
Molecular Weight280.50 g/mol
Exact Mass280.28
IUPAC Name2,2,4,4,8,8,10,10-octamethylundec-5-yn-1-ol
SMILESCC(C)(C)CC(C)(C)CC#CC(C)(C)CC(C)(C)CO
InChIInChI=1S/C19H36O/c1-16(2,3)13-17(4,5)11-10-12-18(6,7)14-19(8,9)15-20/h20H,11,13-15H2,1-9H3
InChIKeyKYIWOEIQDNFQSJ-UHFFFAOYSA-N
XLogP5.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,2,4,4,8,8,10,10-octamethylundec-5-yn-1-ol?
The IUPAC name of 2,2,4,4,8,8,10,10-octamethylundec-5-yn-1-ol (CID 118518087) is 2,2,4,4,8,8,10,10-octamethylundec-5-yn-1-ol.
What is the SMILES notation for 2,2,4,4,8,8,10,10-octamethylundec-5-yn-1-ol?
The canonical SMILES for 2,2,4,4,8,8,10,10-octamethylundec-5-yn-1-ol is CC(C)(C)CC(C)(C)CC#CC(C)(C)CC(C)(C)CO.
What is the InChIKey of 2,2,4,4,8,8,10,10-octamethylundec-5-yn-1-ol?
The InChIKey is KYIWOEIQDNFQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O/c1-16(2,3)13-17(4,5)11-10-12-18(6,7)14-19(8,9)15-20/h20H,11,13-15H2,1-9H3.
What are the key properties of 2,2,4,4,8,8,10,10-octamethylundec-5-yn-1-ol?
2,2,4,4,8,8,10,10-octamethylundec-5-yn-1-ol has a molecular weight of 280.50 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,8,8,10,10-octamethylundec-5-yn-1-ol is sourced from PubChem (CID 118518087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).