1-chloro-5-methoxy-3,3-dimethylhexane

C9H19ClO — CID 129235337

IUPAC1-chloro-5-methoxy-3,3-dimethylhexane
SMILESCOC(C)CC(C)(C)CCCl
InChIInChI=1S/C9H19ClO/c1-8(11-4)7-9(2,3)5-6-10/h8H,5-7H2,1-4H3
InChIKeyYQPRKWICUNPLDV-UHFFFAOYSA-N
MW178.70 g/mol
LogP3.07
Rot. Bonds5

About 1-chloro-5-methoxy-3,3-dimethylhexane

1-chloro-5-methoxy-3,3-dimethylhexane (PubChem CID 129235337) has the molecular formula C9H19ClO and a molecular weight of 178.70 g/mol. Its IUPAC name is 1-chloro-5-methoxy-3,3-dimethylhexane.

Molecular Properties

Compound Name1-chloro-5-methoxy-3,3-dimethylhexane
PubChem CID129235337
Molecular FormulaC9H19ClO
Molecular Weight178.70 g/mol
Exact Mass178.11
IUPAC Name1-chloro-5-methoxy-3,3-dimethylhexane
SMILESCOC(C)CC(C)(C)CCCl
InChIInChI=1S/C9H19ClO/c1-8(11-4)7-9(2,3)5-6-10/h8H,5-7H2,1-4H3
InChIKeyYQPRKWICUNPLDV-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.70
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(Chloromethyl)-2,2,3,3-tetramethyloxolane
CID 162413818
3-[Chloro(methoxy)methyl]-3-(methoxymethyl)-2,5-dimethylhexane
CID 19985310
2-Chloro-4,4-bis(methoxymethyl)heptane
CID 19985385
1-Chloro-1,4-dimethoxy-5,5-dimethylhexane
CID 57025174
6-Chloro-4,4-dimethylhexan-2-ol
CID 88929127
1-Chloro-4-methyl-2-[(2-methylpropan-2-yl)oxy]hexane
CID 89382898
1-Chloro-2-(1-chloro-3,3-dimethylhexan-2-yl)oxy-3,3-dimethylhexane
CID 89407566
(1-Chloro-3,3-dimethylbutoxy)cyclohexane
CID 89605498
1-Chloro-4,4-dimethyl-2-(2-methylpentan-2-yloxy)hexane
CID 89956445
4-(Chloromethyl)-2,3-dimethoxyhexane
CID 121276899
(2R)-1-chloro-2,5-dimethoxy-3,3,5-trimethylhexane
CID 121474157
1-Chloro-3,3-diethyl-5-methoxy-5-methylheptane
CID 123214937

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-methoxy-3,3-dimethylhexane?
The IUPAC name of 1-chloro-5-methoxy-3,3-dimethylhexane (CID 129235337) is 1-chloro-5-methoxy-3,3-dimethylhexane.
What is the SMILES notation for 1-chloro-5-methoxy-3,3-dimethylhexane?
The canonical SMILES for 1-chloro-5-methoxy-3,3-dimethylhexane is COC(C)CC(C)(C)CCCl.
What is the InChIKey of 1-chloro-5-methoxy-3,3-dimethylhexane?
The InChIKey is YQPRKWICUNPLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO/c1-8(11-4)7-9(2,3)5-6-10/h8H,5-7H2,1-4H3.
What are the key properties of 1-chloro-5-methoxy-3,3-dimethylhexane?
1-chloro-5-methoxy-3,3-dimethylhexane has a molecular weight of 178.70 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-methoxy-3,3-dimethylhexane is sourced from PubChem (CID 129235337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).