2,6,6-trimethylnona-1,8-dien-3-yn-5-ol

C12H18O — CID 121009760

IUPAC2,6,6-trimethylnona-1,8-dien-3-yn-5-ol
SMILESC=CCC(C)(C)C(O)C#CC(=C)C
InChIInChI=1S/C12H18O/c1-6-9-12(4,5)11(13)8-7-10(2)3/h6,11,13H,1-2,9H2,3-5H3
InChIKeyAXTKVJNPJJSDOW-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.53
Rot. Bonds3

About 2,6,6-trimethylnona-1,8-dien-3-yn-5-ol

2,6,6-trimethylnona-1,8-dien-3-yn-5-ol (PubChem CID 121009760) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 2,6,6-trimethylnona-1,8-dien-3-yn-5-ol.

Molecular Properties

Compound Name2,6,6-trimethylnona-1,8-dien-3-yn-5-ol
PubChem CID121009760
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name2,6,6-trimethylnona-1,8-dien-3-yn-5-ol
SMILESC=CCC(C)(C)C(O)C#CC(=C)C
InChIInChI=1S/C12H18O/c1-6-9-12(4,5)11(13)8-7-10(2)3/h6,11,13H,1-2,9H2,3-5H3
InChIKeyAXTKVJNPJJSDOW-UHFFFAOYSA-N
XLogP2.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Ethyl-2-methylpent-4-en-1-ol
CID 126972063
1,1,1-Trifluoro-5,5-dimethyloct-7-en-2-yn-4-ol
CID 135023914
1-Fluoro-7,7-dimethylundec-10-en-4-yn-3-ol
CID 141012200
1-Methoxy-5,5-dimethyloct-7-en-2-yn-4-ol
CID 14271068
(3R)-4,4-dimethyl-1-(2-methylcyclobuten-1-yl)hept-6-en-1-yn-3-ol
CID 14379158
6,6,9-Trimethyldeca-1,8-dien-3-yn-5-ol
CID 154707186
(2S)-3,3-dimethylhex-5-en-2-ol
CID 102526529
4,4-Dimethylhepta-1,6-dien-3-ol
CID 12540919
3,3,4-Trimethylpent-4-en-2-ol
CID 12869943
2-Methyl-2-prop-2-enylpent-4-en-1-ol
CID 15564145
2-Ethyl-2-prop-2-enylpent-4-en-1-ol
CID 19091569
9,9-Dimethyl-7-methylidenedec-4-yn-3-ol
CID 20276913

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethylnona-1,8-dien-3-yn-5-ol?
The IUPAC name of 2,6,6-trimethylnona-1,8-dien-3-yn-5-ol (CID 121009760) is 2,6,6-trimethylnona-1,8-dien-3-yn-5-ol.
What is the SMILES notation for 2,6,6-trimethylnona-1,8-dien-3-yn-5-ol?
The canonical SMILES for 2,6,6-trimethylnona-1,8-dien-3-yn-5-ol is C=CCC(C)(C)C(O)C#CC(=C)C.
What is the InChIKey of 2,6,6-trimethylnona-1,8-dien-3-yn-5-ol?
The InChIKey is AXTKVJNPJJSDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-6-9-12(4,5)11(13)8-7-10(2)3/h6,11,13H,1-2,9H2,3-5H3.
What are the key properties of 2,6,6-trimethylnona-1,8-dien-3-yn-5-ol?
2,6,6-trimethylnona-1,8-dien-3-yn-5-ol has a molecular weight of 178.27 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethylnona-1,8-dien-3-yn-5-ol is sourced from PubChem (CID 121009760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).