6,6-diethoxy-2-methylhex-4-yn-3-ol;6,6-diethoxy-2-methylhex-4-yn-3-one

C22H38O6 — CID 161333237

IUPAC6,6-diethoxy-2-methylhex-4-yn-3-ol;6,6-diethoxy-2-methylhex-4-yn-3-one
SMILESCCOC(C#CC(=O)C(C)C)OCC.CCOC(C#CC(O)C(C)C)OCC
InChIInChI=1S/C11H20O3.C11H18O3/c2*1-5-13-11(14-6-2)8-7-10(12)9(3)4/h9-12H,5-6H2,1-4H3;9,11H,5-6H2,1-4H3
InChIKeyVLRRJGNOXZPICQ-UHFFFAOYSA-N
MW398.54 g/mol
LogP3.02
Rot. Bonds10

About 6,6-diethoxy-2-methylhex-4-yn-3-ol;6,6-diethoxy-2-methylhex-4-yn-3-one

6,6-diethoxy-2-methylhex-4-yn-3-ol;6,6-diethoxy-2-methylhex-4-yn-3-one (PubChem CID 161333237) has the molecular formula C22H38O6 and a molecular weight of 398.54 g/mol. Its IUPAC name is 6,6-diethoxy-2-methylhex-4-yn-3-ol;6,6-diethoxy-2-methylhex-4-yn-3-one.

Molecular Properties

Compound Name6,6-diethoxy-2-methylhex-4-yn-3-ol;6,6-diethoxy-2-methylhex-4-yn-3-one
PubChem CID161333237
Molecular FormulaC22H38O6
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Name6,6-diethoxy-2-methylhex-4-yn-3-ol;6,6-diethoxy-2-methylhex-4-yn-3-one
SMILESCCOC(C#CC(=O)C(C)C)OCC.CCOC(C#CC(O)C(C)C)OCC
InChIInChI=1S/C11H20O3.C11H18O3/c2*1-5-13-11(14-6-2)8-7-10(12)9(3)4/h9-12H,5-6H2,1-4H3;9,11H,5-6H2,1-4H3
InChIKeyVLRRJGNOXZPICQ-UHFFFAOYSA-N
XLogP3.02
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6,6-diethoxy-2-methylhex-4-yn-3-ol;6,6-diethoxy-2-methylhex-4-yn-3-one 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

6-ethoxy-6-methoxy-2-methylhex-4-yn-3-ol
CID 123220880
6,6-diethoxyhex-4-yn-3-one
CID 86671264
(3R)-4-methyl-1-trimethylsilylpent-1-yn-3-ol;4-methyl-1-trimethylsilylpent-1-yn-3-one
CID 159188451
9-chloro-1,1-diethoxynon-2-yn-4-one
CID 134836287
(E,4S)-1,1-diethoxy-7-methyloct-5-en-2-yn-4-ol
CID 101388649
methyl 9,9-diethoxy-6-hydroxynon-7-ynoate
CID 135388271
6-chloro-2-methylhept-4-yn-3-one
CID 10583066
6,6-diethoxy-3-methylhex-2-en-4-yn-1-ol
CID 54498215
(1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol
CID 95737739
(5R,7S)-7-[(4S,5S)-2,2-ditert-butyl-5-ethyl-1,3,2-dioxasilinan-4-yl]-1,1-diethoxy-5-methyloct-2-yn-4-ol
CID 10983565
carbonic acid;1,1-diethoxyethane
CID 87827362
[(2R)-2-ethoxypropanoyl]azanium chloride
CID 163361929

Frequently Asked Questions

What is the IUPAC name of 6,6-diethoxy-2-methylhex-4-yn-3-ol;6,6-diethoxy-2-methylhex-4-yn-3-one?
The IUPAC name of 6,6-diethoxy-2-methylhex-4-yn-3-ol;6,6-diethoxy-2-methylhex-4-yn-3-one (CID 161333237) is 6,6-diethoxy-2-methylhex-4-yn-3-ol;6,6-diethoxy-2-methylhex-4-yn-3-one.
What is the SMILES notation for 6,6-diethoxy-2-methylhex-4-yn-3-ol;6,6-diethoxy-2-methylhex-4-yn-3-one?
The canonical SMILES for 6,6-diethoxy-2-methylhex-4-yn-3-ol;6,6-diethoxy-2-methylhex-4-yn-3-one is CCOC(C#CC(=O)C(C)C)OCC.CCOC(C#CC(O)C(C)C)OCC.
What is the InChIKey of 6,6-diethoxy-2-methylhex-4-yn-3-ol;6,6-diethoxy-2-methylhex-4-yn-3-one?
The InChIKey is VLRRJGNOXZPICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3.C11H18O3/c2*1-5-13-11(14-6-2)8-7-10(12)9(3)4/h9-12H,5-6H2,1-4H3;9,11H,5-6H2,1-4H3.
What are the key properties of 6,6-diethoxy-2-methylhex-4-yn-3-ol;6,6-diethoxy-2-methylhex-4-yn-3-one?
6,6-diethoxy-2-methylhex-4-yn-3-ol;6,6-diethoxy-2-methylhex-4-yn-3-one has a molecular weight of 398.54 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethoxy-2-methylhex-4-yn-3-ol;6,6-diethoxy-2-methylhex-4-yn-3-one is sourced from PubChem (CID 161333237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).