12,12-Diethoxydodec-1-yne

HCID 46191796

Substructure search Find similar structures

Basic information

Standard SMILES: C#CCCCCCCCCCC(OCC)OCC
InChIKey: KXSQIMBVPQDNDX-UHFFFAOYSA-N
Molecular formula: C16H30O2
Average molar mass: 254.41 g/mol
Monoisotopic mass: 254.2245802

Names & identifiers

Preferred name: 12,12-Diethoxydodec-1-yne
IUPAC: 12,12-diethoxydodec-1-yne

Names & synonyms

12,12-diethoxydodec-1-yne1,1-diethoxy-11-dodecyneSCHEMBL595306KXSQIMBVPQDNDX-UHFFFAOYSA-N

Database identifiers

PubChem CID: 46191796
Nikkaji: J3.567.887E

Properties

Computed structural properties

XLogP: 5.4
Topological polar surface area: 18.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 13
Heavy atoms: 18
Formal charge: 0
Complexity: 198

Related reactions

7 records

New reaction record

HRID 17029 reaction equation

HRID 17029As productuspto-grants-2010_06

HRID 96098 reaction equation

HRID 96098As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 241355 reaction equation

HRID 241355As productuspto-grants-2014_02

HRID 589539 reaction equation

HRID 589539As productuspto-grants-2016_01

HRID 1430769 reaction equation

HRID 1430769As productuspto-grants-2015_01

HRID 1641608 reaction equation

HRID 1641608As productuspto-grants-2012_02

HRID 2193991 reaction equation

HRID 2193991As productuspto-grants-2012_12

Linked notes

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