1-chloro-4-methoxy-3-(methoxymethyl)-2-methylbutane

C8H17ClO2 — CID 165442887

IUPAC1-chloro-4-methoxy-3-(methoxymethyl)-2-methylbutane
SMILESCOCC(COC)C(C)CCl
InChIInChI=1S/C8H17ClO2/c1-7(4-9)8(5-10-2)6-11-3/h7-8H,4-6H2,1-3H3
InChIKeyWDNBTAKKBNKLFH-UHFFFAOYSA-N
MW180.67 g/mol
LogP1.77
Rot. Bonds6

About 1-chloro-4-methoxy-3-(methoxymethyl)-2-methylbutane

1-chloro-4-methoxy-3-(methoxymethyl)-2-methylbutane (PubChem CID 165442887) has the molecular formula C8H17ClO2 and a molecular weight of 180.67 g/mol. Its IUPAC name is 1-chloro-4-methoxy-3-(methoxymethyl)-2-methylbutane.

Molecular Properties

Compound Name1-chloro-4-methoxy-3-(methoxymethyl)-2-methylbutane
PubChem CID165442887
Molecular FormulaC8H17ClO2
Molecular Weight180.67 g/mol
Exact Mass180.09
IUPAC Name1-chloro-4-methoxy-3-(methoxymethyl)-2-methylbutane
SMILESCOCC(COC)C(C)CCl
InChIInChI=1S/C8H17ClO2/c1-7(4-9)8(5-10-2)6-11-3/h7-8H,4-6H2,1-3H3
InChIKeyWDNBTAKKBNKLFH-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,4-dimethoxy-2-(methoxymethyl)-3-methylbutane
CID 59866935
3,4-bis(methoxymethyl)hexane
CID 142709823
(2R)-2-chloro-1-methoxypropane
CID 94475219
1-chloro-3-methoxypropan-2-amine
CID 106180958
1-chloro-2-(1-chloro-3-methoxypropan-2-yl)oxy-3-methoxypropane
CID 57109764
(3S)-3-(methoxymethyl)-2-methylpentane
CID 171658474
(3S)-3-(methoxymethyl)-2,5-dimethylhexane
CID 121338192
2-(chloromethoxy)-1-methoxypropane
CID 79529090
ethane;3-(methoxymethyl)-2-methylpentane
CID 142448255
1-chloro-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylpropane
CID 104561148
3-(methoxymethyl)pentan-2-amine
CID 66437856
(2R)-4-methoxy-3-methylbutan-2-amine
CID 134348590

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methoxy-3-(methoxymethyl)-2-methylbutane?
The IUPAC name of 1-chloro-4-methoxy-3-(methoxymethyl)-2-methylbutane (CID 165442887) is 1-chloro-4-methoxy-3-(methoxymethyl)-2-methylbutane.
What is the SMILES notation for 1-chloro-4-methoxy-3-(methoxymethyl)-2-methylbutane?
The canonical SMILES for 1-chloro-4-methoxy-3-(methoxymethyl)-2-methylbutane is COCC(COC)C(C)CCl.
What is the InChIKey of 1-chloro-4-methoxy-3-(methoxymethyl)-2-methylbutane?
The InChIKey is WDNBTAKKBNKLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClO2/c1-7(4-9)8(5-10-2)6-11-3/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-chloro-4-methoxy-3-(methoxymethyl)-2-methylbutane?
1-chloro-4-methoxy-3-(methoxymethyl)-2-methylbutane has a molecular weight of 180.67 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methoxy-3-(methoxymethyl)-2-methylbutane is sourced from PubChem (CID 165442887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).