6,8,8-trimethylnon-1-yn-4-ol

C12H22O — CID 115840114

IUPAC6,8,8-trimethylnon-1-yn-4-ol
SMILESC#CCC(O)CC(C)CC(C)(C)C
InChIInChI=1S/C12H22O/c1-6-7-11(13)8-10(2)9-12(3,4)5/h1,10-11,13H,7-9H2,2-5H3
InChIKeySBTLRYVSJCARRY-UHFFFAOYSA-N
MW182.31 g/mol
LogP2.83
Rot. Bonds4

About 6,8,8-trimethylnon-1-yn-4-ol

6,8,8-trimethylnon-1-yn-4-ol (PubChem CID 115840114) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 6,8,8-trimethylnon-1-yn-4-ol.

Molecular Properties

Compound Name6,8,8-trimethylnon-1-yn-4-ol
PubChem CID115840114
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name6,8,8-trimethylnon-1-yn-4-ol
SMILESC#CCC(O)CC(C)CC(C)(C)C
InChIInChI=1S/C12H22O/c1-6-7-11(13)8-10(2)9-12(3,4)5/h1,10-11,13H,7-9H2,2-5H3
InChIKeySBTLRYVSJCARRY-UHFFFAOYSA-N
XLogP2.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6,8,8-trimethylnon-1-yn-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,4,8-tetramethylundecan-6-ol
CID 115789018
(4R)-6,6-dimethyloct-7-en-1-yn-4-ol;methane;(5R)-3,3,5-trimethyloct-1-en-7-yne
CID 161329766
2,2,4-trimethylundecan-6-ol
CID 115784414
8-ethyl-2,2,4-trimethyldodecan-6-ol
CID 19788763
ethane;2,2,4,6,6-pentamethylheptane
CID 142211592
non-8-yne-3,6-diol
CID 141036935
6,8,8-trimethyl-1-methylsulfonylnonan-4-ol
CID 115780204
1,1-dichloro-3,5,5-trimethylhexane
CID 91082189
4,4,6,8,8-pentamethylnonan-2-ol
CID 156689578
4,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-ol
CID 115791046
(2R)-4,4-dimethylpentan-2-ol
CID 7014873
4,6,6-trimethyl-1-pyridin-2-ylheptan-2-ol
CID 115810990

Frequently Asked Questions

What is the IUPAC name of 6,8,8-trimethylnon-1-yn-4-ol?
The IUPAC name of 6,8,8-trimethylnon-1-yn-4-ol (CID 115840114) is 6,8,8-trimethylnon-1-yn-4-ol.
What is the SMILES notation for 6,8,8-trimethylnon-1-yn-4-ol?
The canonical SMILES for 6,8,8-trimethylnon-1-yn-4-ol is C#CCC(O)CC(C)CC(C)(C)C.
What is the InChIKey of 6,8,8-trimethylnon-1-yn-4-ol?
The InChIKey is SBTLRYVSJCARRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-6-7-11(13)8-10(2)9-12(3,4)5/h1,10-11,13H,7-9H2,2-5H3.
What are the key properties of 6,8,8-trimethylnon-1-yn-4-ol?
6,8,8-trimethylnon-1-yn-4-ol has a molecular weight of 182.31 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,8-trimethylnon-1-yn-4-ol is sourced from PubChem (CID 115840114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).