1-chloro-2,2-diethoxybutane

C8H17ClO2 — CID 23262186

IUPAC1-chloro-2,2-diethoxybutane
SMILESCCOC(CC)(CCl)OCC
InChIInChI=1S/C8H17ClO2/c1-4-8(7-9,10-5-2)11-6-3/h4-7H2,1-3H3
InChIKeyDFEOCZNUBRMXST-UHFFFAOYSA-N
MW180.67 g/mol
LogP2.40
Rot. Bonds6

About 1-chloro-2,2-diethoxybutane

1-chloro-2,2-diethoxybutane (PubChem CID 23262186) has the molecular formula C8H17ClO2 and a molecular weight of 180.67 g/mol. Its IUPAC name is 1-chloro-2,2-diethoxybutane.

Molecular Properties

Compound Name1-chloro-2,2-diethoxybutane
PubChem CID23262186
Molecular FormulaC8H17ClO2
Molecular Weight180.67 g/mol
Exact Mass180.09
IUPAC Name1-chloro-2,2-diethoxybutane
SMILESCCOC(CC)(CCl)OCC
InChIInChI=1S/C8H17ClO2/c1-4-8(7-9,10-5-2)11-6-3/h4-7H2,1-3H3
InChIKeyDFEOCZNUBRMXST-UHFFFAOYSA-N
XLogP2.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.67
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2,2-diethoxypentane
CID 174444094
3,3-diethoxyoctane
CID 89440562
3-chloro-1,1,1-triethoxypropane
CID 141390220
1,2-dichloro-1-ethoxyethanol
CID 141026813
1-chloro-2-ethoxy-3-iodo-2-methylpropane
CID 114771911
dichloromethane;1,1,1-trichloropropane
CID 23328703
3-ethoxypentan-3-amine
CID 87385378
1,1-diethoxypropan-1-amine
CID 22735038
1,1,1,2,2-pentachloro-2-ethoxyethane
CID 90965191
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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,2-diethoxybutane?
The IUPAC name of 1-chloro-2,2-diethoxybutane (CID 23262186) is 1-chloro-2,2-diethoxybutane.
What is the SMILES notation for 1-chloro-2,2-diethoxybutane?
The canonical SMILES for 1-chloro-2,2-diethoxybutane is CCOC(CC)(CCl)OCC.
What is the InChIKey of 1-chloro-2,2-diethoxybutane?
The InChIKey is DFEOCZNUBRMXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClO2/c1-4-8(7-9,10-5-2)11-6-3/h4-7H2,1-3H3.
What are the key properties of 1-chloro-2,2-diethoxybutane?
1-chloro-2,2-diethoxybutane has a molecular weight of 180.67 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,2-diethoxybutane is sourced from PubChem (CID 23262186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).