1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]but-2-yne

C12H22O3 — CID 121009166

IUPAC1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]but-2-yne
SMILESCCOC(C#CCOC(C)(C)C)OCC
InChIInChI=1S/C12H22O3/c1-6-13-11(14-7-2)9-8-10-15-12(3,4)5/h11H,6-7,10H2,1-5H3
InChIKeyJXANOHDKXLVHGF-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.20
Rot. Bonds5

About 1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]but-2-yne

1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]but-2-yne (PubChem CID 121009166) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]but-2-yne.

Molecular Properties

Compound Name1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]but-2-yne
PubChem CID121009166
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]but-2-yne
SMILESCCOC(C#CCOC(C)(C)C)OCC
InChIInChI=1S/C12H22O3/c1-6-13-11(14-7-2)9-8-10-15-12(3,4)5/h11H,6-7,10H2,1-5H3
InChIKeyJXANOHDKXLVHGF-UHFFFAOYSA-N
XLogP2.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
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

4,4-diethoxy-N,N-dimethylbut-2-yn-1-amine
CID 13066054
1,6-bis[(2-methylpropan-2-yl)oxy]hexa-2,4-diyne
CID 134335544
2-(2,2-diethoxyethoxy)-2-methylpropane
CID 63628405
11-chloro-1,1-diethoxyundec-2-yne
CID 10707513
2-ethoxy-2-methylpropane
CID 12512
2-ethoxy-2-(113C)methyl(1,3-13C2)propane
CID 71308925
2-(1,2-13C2)ethoxy-2-(113C)methyl(1,2,3-13C3)propane
CID 71309473
1-(4,4-diethoxybut-2-ynoxy)-2-(iodomethyl)benzene
CID 11235289
6,6-diethoxyhex-4-yn-3-one
CID 86671264
(E)-1-chloro-5,5-diethoxypent-1-en-3-yne
CID 14067290
1-[(2-methylpropan-2-yl)oxy]dec-2-yne
CID 102173268
2,6-ditert-butyl-1,5-bis(3,3-diethoxyprop-1-ynyl)naphthalene
CID 169050148

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]but-2-yne?
The IUPAC name of 1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]but-2-yne (CID 121009166) is 1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]but-2-yne.
What is the SMILES notation for 1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]but-2-yne?
The canonical SMILES for 1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]but-2-yne is CCOC(C#CCOC(C)(C)C)OCC.
What is the InChIKey of 1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]but-2-yne?
The InChIKey is JXANOHDKXLVHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-6-13-11(14-7-2)9-8-10-15-12(3,4)5/h11H,6-7,10H2,1-5H3.
What are the key properties of 1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]but-2-yne?
1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]but-2-yne has a molecular weight of 214.30 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]but-2-yne is sourced from PubChem (CID 121009166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).