12,12-dimethyltridec-1-yn-1-ol

C15H28O — CID 140556520

IUPAC12,12-dimethyltridec-1-yn-1-ol
SMILESCC(C)(C)CCCCCCCCCC#CO
InChIInChI=1S/C15H28O/c1-15(2,3)13-11-9-7-5-4-6-8-10-12-14-16/h16H,4-11,13H2,1-3H3
InChIKeyREUMSSBRVZDAQN-UHFFFAOYSA-N
MW224.39 g/mol
LogP4.88
Rot. Bonds8

About 12,12-dimethyltridec-1-yn-1-ol

12,12-dimethyltridec-1-yn-1-ol (PubChem CID 140556520) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is 12,12-dimethyltridec-1-yn-1-ol.

Molecular Properties

Compound Name12,12-dimethyltridec-1-yn-1-ol
PubChem CID140556520
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name12,12-dimethyltridec-1-yn-1-ol
SMILESCC(C)(C)CCCCCCCCCC#CO
InChIInChI=1S/C15H28O/c1-15(2,3)13-11-9-7-5-4-6-8-10-12-14-16/h16H,4-11,13H2,1-3H3
InChIKeyREUMSSBRVZDAQN-UHFFFAOYSA-N
XLogP4.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Methyl-nonin-ol
CID 129634552
Methyl-decin-ol
CID 129634558
3,7,11-Trimethyldodec-1-yn-1-ol
CID 15894901
3,7-Dimethyloct-1-yn-1-ol
CID 20441941
Isononynol
CID 20565036
3-Ethyloct-1-yn-1-ol
CID 21116884
3,3,4,4-Tetramethyldec-1-yn-1-ol
CID 21951185
2,6,6-Trimethylundec-3-yn-2-ol
CID 22961919
3,3,4-Trimethyldodec-1-yn-1-ol
CID 87560494
3-Methyldodec-1-yn-1-ol
CID 87772490
3-Hexadecyl-3-octadecylhenicos-1-yn-1-ol
CID 88650940
3-Methylpentadec-1-yn-1-ol
CID 139366879

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyltridec-1-yn-1-ol?
The IUPAC name of 12,12-dimethyltridec-1-yn-1-ol (CID 140556520) is 12,12-dimethyltridec-1-yn-1-ol.
What is the SMILES notation for 12,12-dimethyltridec-1-yn-1-ol?
The canonical SMILES for 12,12-dimethyltridec-1-yn-1-ol is CC(C)(C)CCCCCCCCCC#CO.
What is the InChIKey of 12,12-dimethyltridec-1-yn-1-ol?
The InChIKey is REUMSSBRVZDAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O/c1-15(2,3)13-11-9-7-5-4-6-8-10-12-14-16/h16H,4-11,13H2,1-3H3.
What are the key properties of 12,12-dimethyltridec-1-yn-1-ol?
12,12-dimethyltridec-1-yn-1-ol has a molecular weight of 224.39 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyltridec-1-yn-1-ol is sourced from PubChem (CID 140556520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).