3-chloro-1,1-dimethoxybutane

C6H13ClO2 — CID 119097582

IUPAC3-chloro-1,1-dimethoxybutane
SMILESCOC(CC(C)Cl)OC
InChIInChI=1S/C6H13ClO2/c1-5(7)4-6(8-2)9-3/h5-6H,4H2,1-3H3
InChIKeyMMNPBFMNTHGEPH-UHFFFAOYSA-N
MW152.62 g/mol
LogP1.62
Rot. Bonds4

About 3-chloro-1,1-dimethoxybutane

3-chloro-1,1-dimethoxybutane (PubChem CID 119097582) has the molecular formula C6H13ClO2 and a molecular weight of 152.62 g/mol. Its IUPAC name is 3-chloro-1,1-dimethoxybutane.

Molecular Properties

Compound Name3-chloro-1,1-dimethoxybutane
PubChem CID119097582
Molecular FormulaC6H13ClO2
Molecular Weight152.62 g/mol
Exact Mass152.06
IUPAC Name3-chloro-1,1-dimethoxybutane
SMILESCOC(CC(C)Cl)OC
InChIInChI=1S/C6H13ClO2/c1-5(7)4-6(8-2)9-3/h5-6H,4H2,1-3H3
InChIKeyMMNPBFMNTHGEPH-UHFFFAOYSA-N
XLogP1.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.62
LogP ≤ 51.62
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

(1S,3R)-1,3-dichloro-1,3-dimethoxypropane
CID 130737301
CID 59090951
CID 59090951
(2R)-2-chloro-1-methoxypropane
CID 94475219
[(2R,3S,4S)-3,4-dichloro-6,6-dimethoxyhexan-2-yl] 2,2,2-trichloroacetate
CID 102478815
1,1-dimethoxypentan-3-ylsilane
CID 174743035
2-(2,2-dimethoxyethyl)propanedinitrile
CID 11008134
CID 57182943
CID 57182943
2-aminosilyl-1,1-dimethoxyethane
CID 150753930
5,5-dimethoxypentane-1,3-diol
CID 57301339
2-chloro-3-methoxybutane
CID 23424437
CID 57259107
CID 57259107
4,4-dimethoxy-2-N-(2-methylpropyl)butane-1,2-diamine
CID 66270524

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,1-dimethoxybutane?
The IUPAC name of 3-chloro-1,1-dimethoxybutane (CID 119097582) is 3-chloro-1,1-dimethoxybutane.
What is the SMILES notation for 3-chloro-1,1-dimethoxybutane?
The canonical SMILES for 3-chloro-1,1-dimethoxybutane is COC(CC(C)Cl)OC.
What is the InChIKey of 3-chloro-1,1-dimethoxybutane?
The InChIKey is MMNPBFMNTHGEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClO2/c1-5(7)4-6(8-2)9-3/h5-6H,4H2,1-3H3.
What are the key properties of 3-chloro-1,1-dimethoxybutane?
3-chloro-1,1-dimethoxybutane has a molecular weight of 152.62 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,1-dimethoxybutane is sourced from PubChem (CID 119097582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).