1-methyl-2-[5,5,5-trichloro-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane

C15H27Cl3O2 — CID 174162064

IUPAC1-methyl-2-[5,5,5-trichloro-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane
SMILESCOCC(CCC(Cl)(Cl)Cl)(COC)C1CCCCC1C
InChIInChI=1S/C15H27Cl3O2/c1-12-6-4-5-7-13(12)14(10-19-2,11-20-3)8-9-15(16,17)18/h12-13H,4-11H2,1-3H3
InChIKeyDUUTWQLQKSALQT-UHFFFAOYSA-N
MW345.74 g/mol
LogP5.24
Rot. Bonds7

About 1-methyl-2-[5,5,5-trichloro-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane

1-methyl-2-[5,5,5-trichloro-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane (PubChem CID 174162064) has the molecular formula C15H27Cl3O2 and a molecular weight of 345.74 g/mol. Its IUPAC name is 1-methyl-2-[5,5,5-trichloro-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane.

Molecular Properties

Compound Name1-methyl-2-[5,5,5-trichloro-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane
PubChem CID174162064
Molecular FormulaC15H27Cl3O2
Molecular Weight345.74 g/mol
Exact Mass344.11
IUPAC Name1-methyl-2-[5,5,5-trichloro-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane
SMILESCOCC(CCC(Cl)(Cl)Cl)(COC)C1CCCCC1C
InChIInChI=1S/C15H27Cl3O2/c1-12-6-4-5-7-13(12)14(10-19-2,11-20-3)8-9-15(16,17)18/h12-13H,4-11H2,1-3H3
InChIKeyDUUTWQLQKSALQT-UHFFFAOYSA-N
XLogP5.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.74
LogP ≤ 55.24
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-methyl-2-[5,5,5-trichloro-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane?
The IUPAC name of 1-methyl-2-[5,5,5-trichloro-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane (CID 174162064) is 1-methyl-2-[5,5,5-trichloro-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane.
What is the SMILES notation for 1-methyl-2-[5,5,5-trichloro-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane?
The canonical SMILES for 1-methyl-2-[5,5,5-trichloro-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane is COCC(CCC(Cl)(Cl)Cl)(COC)C1CCCCC1C.
What is the InChIKey of 1-methyl-2-[5,5,5-trichloro-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane?
The InChIKey is DUUTWQLQKSALQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27Cl3O2/c1-12-6-4-5-7-13(12)14(10-19-2,11-20-3)8-9-15(16,17)18/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-methyl-2-[5,5,5-trichloro-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane?
1-methyl-2-[5,5,5-trichloro-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane has a molecular weight of 345.74 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[5,5,5-trichloro-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane is sourced from PubChem (CID 174162064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).