3-ethyl-2,6-dimethylhept-4-yn-3-ol

C11H20O — CID 88969686

IUPAC3-ethyl-2,6-dimethylhept-4-yn-3-ol
SMILESCCC(O)(C#CC(C)C)C(C)C
InChIInChI=1S/C11H20O/c1-6-11(12,10(4)5)8-7-9(2)3/h9-10,12H,6H2,1-5H3
InChIKeyCAVFFKXJBMUINK-UHFFFAOYSA-N
MW168.28 g/mol
LogP2.44
Rot. Bonds2

About 3-ethyl-2,6-dimethylhept-4-yn-3-ol

3-ethyl-2,6-dimethylhept-4-yn-3-ol (PubChem CID 88969686) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 3-ethyl-2,6-dimethylhept-4-yn-3-ol.

Molecular Properties

Compound Name3-ethyl-2,6-dimethylhept-4-yn-3-ol
PubChem CID88969686
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name3-ethyl-2,6-dimethylhept-4-yn-3-ol
SMILESCCC(O)(C#CC(C)C)C(C)C
InChIInChI=1S/C11H20O/c1-6-11(12,10(4)5)8-7-9(2)3/h9-10,12H,6H2,1-5H3
InChIKeyCAVFFKXJBMUINK-UHFFFAOYSA-N
XLogP2.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.44
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

3-ethyl-4-methyl-1-phenylpent-1-yn-3-ol
CID 13399450
2,2,5-trimethylhex-3-yn-1-ol
CID 176628997
ethyl 2-hydroxy-2,5-dimethylhex-3-ynoate
CID 18672296
2,5-dimethylhex-3-yn-2-ol;4-methylpent-2-yn-1-ol
CID 157228272
2-methylpentane-3,3-diol
CID 87103548
3-ethyl-6,7-dimethyloct-4-yn-3-ol
CID 89115001
5-(3-methylbut-1-ynyl)nona-1,8-dien-5-ol
CID 10774684
3,3-diethyl-2-methylpentane;ethane
CID 163394660
2-hydroxy-2-propan-2-ylbutanedinitrile
CID 87093586
3-(hydroxyamino)-2-methylpentan-3-ol
CID 18439597
3,6,6-trimethylhept-4-yn-3-ol
CID 59856304
3-ethyl-2,4-dimethylpentane-2,3-diol
CID 23384901

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,6-dimethylhept-4-yn-3-ol?
The IUPAC name of 3-ethyl-2,6-dimethylhept-4-yn-3-ol (CID 88969686) is 3-ethyl-2,6-dimethylhept-4-yn-3-ol.
What is the SMILES notation for 3-ethyl-2,6-dimethylhept-4-yn-3-ol?
The canonical SMILES for 3-ethyl-2,6-dimethylhept-4-yn-3-ol is CCC(O)(C#CC(C)C)C(C)C.
What is the InChIKey of 3-ethyl-2,6-dimethylhept-4-yn-3-ol?
The InChIKey is CAVFFKXJBMUINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-6-11(12,10(4)5)8-7-9(2)3/h9-10,12H,6H2,1-5H3.
What are the key properties of 3-ethyl-2,6-dimethylhept-4-yn-3-ol?
3-ethyl-2,6-dimethylhept-4-yn-3-ol has a molecular weight of 168.28 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,6-dimethylhept-4-yn-3-ol is sourced from PubChem (CID 88969686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).