3,6,6-trimethylhept-4-yn-3-ol

C10H18O — CID 59856304

IUPAC3,6,6-trimethylhept-4-yn-3-ol
SMILESCCC(C)(O)C#CC(C)(C)C
InChIInChI=1S/C10H18O/c1-6-10(5,11)8-7-9(2,3)4/h11H,6H2,1-5H3
InChIKeyRLKCTRPFAIBOAF-UHFFFAOYSA-N
MW154.25 g/mol
LogP2.20
Rot. Bonds1

About 3,6,6-trimethylhept-4-yn-3-ol

3,6,6-trimethylhept-4-yn-3-ol (PubChem CID 59856304) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 3,6,6-trimethylhept-4-yn-3-ol.

Molecular Properties

Compound Name3,6,6-trimethylhept-4-yn-3-ol
PubChem CID59856304
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name3,6,6-trimethylhept-4-yn-3-ol
SMILESCCC(C)(O)C#CC(C)(C)C
InChIInChI=1S/C10H18O/c1-6-10(5,11)8-7-9(2,3)4/h11H,6H2,1-5H3
InChIKeyRLKCTRPFAIBOAF-UHFFFAOYSA-N
XLogP2.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-methylhex-2-yne-1,4-diol
CID 98399513
2,6-dimethyloct-4-yne-2,6-diol
CID 71333785
(3R)-3-methyl-1-trimethylsilylpent-1-yn-3-ol
CID 12630624
3-methylnon-4-yn-3-ol
CID 71352867
(E)-7-ethylsulfanyl-3-methylhept-6-en-4-yn-3-ol
CID 12577049
6-methyloct-4-yne-1,6-diol
CID 71443572
3-methyldodeca-4,6-diyn-3-ol
CID 134993954
(10S,13S)-10,13-dimethyldocos-11-yne-10,13-diol
CID 92854568
1-chloro-3-ethylpent-1-yn-3-ol
CID 24092
3,4,4-trimethylhex-1-yn-3-ol
CID 18962694
acetylene;2,4,7,9-tetramethyldec-5-yne-4,7-diol
CID 159479828
but-2-yne;4,4-dimethylpent-2-yne;ethene;3-ethyl-3-methylpent-1-ene;2-methylbut-3-en-2-ol
CID 91182333

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethylhept-4-yn-3-ol?
The IUPAC name of 3,6,6-trimethylhept-4-yn-3-ol (CID 59856304) is 3,6,6-trimethylhept-4-yn-3-ol.
What is the SMILES notation for 3,6,6-trimethylhept-4-yn-3-ol?
The canonical SMILES for 3,6,6-trimethylhept-4-yn-3-ol is CCC(C)(O)C#CC(C)(C)C.
What is the InChIKey of 3,6,6-trimethylhept-4-yn-3-ol?
The InChIKey is RLKCTRPFAIBOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O/c1-6-10(5,11)8-7-9(2,3)4/h11H,6H2,1-5H3.
What are the key properties of 3,6,6-trimethylhept-4-yn-3-ol?
3,6,6-trimethylhept-4-yn-3-ol has a molecular weight of 154.25 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethylhept-4-yn-3-ol is sourced from PubChem (CID 59856304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).