1-chloro-1,3-diethoxybutane

C8H17ClO2 — CID 15602163

IUPAC1-chloro-1,3-diethoxybutane
SMILESCCOC(C)CC(Cl)OCC
InChIInChI=1S/C8H17ClO2/c1-4-10-7(3)6-8(9)11-5-2/h7-8H,4-6H2,1-3H3
InChIKeyLQUHMIRBBMHRTN-UHFFFAOYSA-N
MW180.67 g/mol
LogP2.40
Rot. Bonds6

About 1-chloro-1,3-diethoxybutane

1-chloro-1,3-diethoxybutane (PubChem CID 15602163) has the molecular formula C8H17ClO2 and a molecular weight of 180.67 g/mol. Its IUPAC name is 1-chloro-1,3-diethoxybutane.

Molecular Properties

Compound Name1-chloro-1,3-diethoxybutane
PubChem CID15602163
Molecular FormulaC8H17ClO2
Molecular Weight180.67 g/mol
Exact Mass180.09
IUPAC Name1-chloro-1,3-diethoxybutane
SMILESCCOC(C)CC(Cl)OCC
InChIInChI=1S/C8H17ClO2/c1-4-10-7(3)6-8(9)11-5-2/h7-8H,4-6H2,1-3H3
InChIKeyLQUHMIRBBMHRTN-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'}

Analyze 1-chloro-1,3-diethoxybutane 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

(4S)-2-ethoxy-4-methoxypentane
CID 88970287
dichloromethoxyethane
CID 12643245
4-ethoxypent-1-ene
CID 12776575
1-chloro-1-ethoxypentane
CID 19848155
2-ethoxy-1-(2-ethoxypropoxy)propane
CID 21277912
2-ethoxy-5,7-dimethyloctan-4-ol
CID 134339583
1-chloro-4-ethoxypentane
CID 90797429
(2R)-1,2-diethoxypropane
CID 92973991
(3S,5R)-3,5-diethoxyhexanenitrile
CID 101255665
(2S,4R)-2-amino-4-ethoxypentanoic acid
CID 87418096
3,5-diethoxyhexanal
CID 154151455
1,1-diethoxyethane
CID 7765

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,3-diethoxybutane?
The IUPAC name of 1-chloro-1,3-diethoxybutane (CID 15602163) is 1-chloro-1,3-diethoxybutane.
What is the SMILES notation for 1-chloro-1,3-diethoxybutane?
The canonical SMILES for 1-chloro-1,3-diethoxybutane is CCOC(C)CC(Cl)OCC.
What is the InChIKey of 1-chloro-1,3-diethoxybutane?
The InChIKey is LQUHMIRBBMHRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClO2/c1-4-10-7(3)6-8(9)11-5-2/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-chloro-1,3-diethoxybutane?
1-chloro-1,3-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-1,3-diethoxybutane is sourced from PubChem (CID 15602163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).