1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3-methylcyclohexane

C15H28Br2O2 — CID 174162207

IUPAC1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3-methylcyclohexane
SMILESCOCC(CCC(Br)Br)(COC)C1CCCC(C)C1
InChIInChI=1S/C15H28Br2O2/c1-12-5-4-6-13(9-12)15(10-18-2,11-19-3)8-7-14(16)17/h12-14H,4-11H2,1-3H3
InChIKeyPXGUCTYEXBHDAJ-UHFFFAOYSA-N
MW400.20 g/mol
LogP4.99
Rot. Bonds8

About 1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3-methylcyclohexane

1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3-methylcyclohexane (PubChem CID 174162207) has the molecular formula C15H28Br2O2 and a molecular weight of 400.20 g/mol. Its IUPAC name is 1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3-methylcyclohexane.

Molecular Properties

Compound Name1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3-methylcyclohexane
PubChem CID174162207
Molecular FormulaC15H28Br2O2
Molecular Weight400.20 g/mol
Exact Mass398.05
IUPAC Name1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3-methylcyclohexane
SMILESCOCC(CCC(Br)Br)(COC)C1CCCC(C)C1
InChIInChI=1S/C15H28Br2O2/c1-12-5-4-6-13(9-12)15(10-18-2,11-19-3)8-7-14(16)17/h12-14H,4-11H2,1-3H3
InChIKeyPXGUCTYEXBHDAJ-UHFFFAOYSA-N
XLogP4.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.20
LogP ≤ 54.99
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-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3-methylcyclohexane?
The IUPAC name of 1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3-methylcyclohexane (CID 174162207) is 1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3-methylcyclohexane.
What is the SMILES notation for 1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3-methylcyclohexane?
The canonical SMILES for 1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3-methylcyclohexane is COCC(CCC(Br)Br)(COC)C1CCCC(C)C1.
What is the InChIKey of 1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3-methylcyclohexane?
The InChIKey is PXGUCTYEXBHDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28Br2O2/c1-12-5-4-6-13(9-12)15(10-18-2,11-19-3)8-7-14(16)17/h12-14H,4-11H2,1-3H3.
What are the key properties of 1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3-methylcyclohexane?
1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3-methylcyclohexane has a molecular weight of 400.20 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,5-dibromo-1-methoxy-2-(methoxymethyl)pentan-2-yl]-3-methylcyclohexane is sourced from PubChem (CID 174162207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).