1-chloro-1,4-dimethoxy-5,5-dimethylhexane

C10H21ClO2 — CID 57025174

IUPAC1-chloro-1,4-dimethoxy-5,5-dimethylhexane
SMILESCOC(Cl)CCC(OC)C(C)(C)C
InChIInChI=1S/C10H21ClO2/c1-10(2,3)8(12-4)6-7-9(11)13-5/h8-9H,6-7H2,1-5H3
InChIKeyWHCWRMKHTMARGY-UHFFFAOYSA-N
MW208.73 g/mol
LogP3.04
Rot. Bonds5

About 1-chloro-1,4-dimethoxy-5,5-dimethylhexane

1-chloro-1,4-dimethoxy-5,5-dimethylhexane (PubChem CID 57025174) has the molecular formula C10H21ClO2 and a molecular weight of 208.73 g/mol. Its IUPAC name is 1-chloro-1,4-dimethoxy-5,5-dimethylhexane.

Molecular Properties

Compound Name1-chloro-1,4-dimethoxy-5,5-dimethylhexane
PubChem CID57025174
Molecular FormulaC10H21ClO2
Molecular Weight208.73 g/mol
Exact Mass208.12
IUPAC Name1-chloro-1,4-dimethoxy-5,5-dimethylhexane
SMILESCOC(Cl)CCC(OC)C(C)(C)C
InChIInChI=1S/C10H21ClO2/c1-10(2,3)8(12-4)6-7-9(11)13-5/h8-9H,6-7H2,1-5H3
InChIKeyWHCWRMKHTMARGY-UHFFFAOYSA-N
XLogP3.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.73
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,4-dimethoxy-5,5-dimethylhexane?
The IUPAC name of 1-chloro-1,4-dimethoxy-5,5-dimethylhexane (CID 57025174) is 1-chloro-1,4-dimethoxy-5,5-dimethylhexane.
What is the SMILES notation for 1-chloro-1,4-dimethoxy-5,5-dimethylhexane?
The canonical SMILES for 1-chloro-1,4-dimethoxy-5,5-dimethylhexane is COC(Cl)CCC(OC)C(C)(C)C.
What is the InChIKey of 1-chloro-1,4-dimethoxy-5,5-dimethylhexane?
The InChIKey is WHCWRMKHTMARGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClO2/c1-10(2,3)8(12-4)6-7-9(11)13-5/h8-9H,6-7H2,1-5H3.
What are the key properties of 1-chloro-1,4-dimethoxy-5,5-dimethylhexane?
1-chloro-1,4-dimethoxy-5,5-dimethylhexane has a molecular weight of 208.73 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,4-dimethoxy-5,5-dimethylhexane is sourced from PubChem (CID 57025174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).