6,6-diethoxy-3-methylhex-2-en-4-yn-1-ol

C11H18O3 — CID 54498215

IUPAC6,6-diethoxy-3-methylhex-2-en-4-yn-1-ol
SMILESCCOC(C#CC(C)=CCO)OCC
InChIInChI=1S/C11H18O3/c1-4-13-11(14-5-2)7-6-10(3)8-9-12/h8,11-12H,4-5,9H2,1-3H3
InChIKeyYAPNPUNXIPRLGD-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.33
Rot. Bonds5

About 6,6-diethoxy-3-methylhex-2-en-4-yn-1-ol

6,6-diethoxy-3-methylhex-2-en-4-yn-1-ol (PubChem CID 54498215) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 6,6-diethoxy-3-methylhex-2-en-4-yn-1-ol.

Molecular Properties

Compound Name6,6-diethoxy-3-methylhex-2-en-4-yn-1-ol
PubChem CID54498215
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name6,6-diethoxy-3-methylhex-2-en-4-yn-1-ol
SMILESCCOC(C#CC(C)=CCO)OCC
InChIInChI=1S/C11H18O3/c1-4-13-11(14-5-2)7-6-10(3)8-9-12/h8,11-12H,4-5,9H2,1-3H3
InChIKeyYAPNPUNXIPRLGD-UHFFFAOYSA-N
XLogP1.33
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,6-diethoxyhex-4-yn-3-one
CID 86671264
6,6-diethoxy-2-iodohex-2-en-4-yn-1-ol
CID 71341214
(E)-6-ethyl-3-methyloct-2-en-4-yne-1,6-diol
CID 6365951
(E,4S)-1,1-diethoxy-7-methyloct-5-en-2-yn-4-ol
CID 101388649
(E)-1-chloro-5,5-diethoxypent-1-en-3-yne
CID 14067290
9-chloro-1,1-diethoxynon-2-yn-4-one
CID 134836287
6,6-diethoxy-2-methylhex-4-yn-3-ol;6,6-diethoxy-2-methylhex-4-yn-3-one
CID 161333237
(E)-3-methyl-5-phenylpent-2-en-4-yn-1-ol
CID 10797282
6-ethoxy-6-methoxy-2-methylhex-4-yn-3-ol
CID 123220880
4,4-diethoxy-N,N-dimethylbut-2-yn-1-amine
CID 13066054
(Z)-5,5-diethoxy-1-ethylsulfanylpent-1-en-3-yne
CID 134878544
1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]but-2-yne
CID 121009166

Frequently Asked Questions

What is the IUPAC name of 6,6-diethoxy-3-methylhex-2-en-4-yn-1-ol?
The IUPAC name of 6,6-diethoxy-3-methylhex-2-en-4-yn-1-ol (CID 54498215) is 6,6-diethoxy-3-methylhex-2-en-4-yn-1-ol.
What is the SMILES notation for 6,6-diethoxy-3-methylhex-2-en-4-yn-1-ol?
The canonical SMILES for 6,6-diethoxy-3-methylhex-2-en-4-yn-1-ol is CCOC(C#CC(C)=CCO)OCC.
What is the InChIKey of 6,6-diethoxy-3-methylhex-2-en-4-yn-1-ol?
The InChIKey is YAPNPUNXIPRLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-13-11(14-5-2)7-6-10(3)8-9-12/h8,11-12H,4-5,9H2,1-3H3.
What are the key properties of 6,6-diethoxy-3-methylhex-2-en-4-yn-1-ol?
6,6-diethoxy-3-methylhex-2-en-4-yn-1-ol has a molecular weight of 198.26 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethoxy-3-methylhex-2-en-4-yn-1-ol is sourced from PubChem (CID 54498215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).