1,1-dichloro-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane

C9H18Cl2O — CID 141078640

IUPAC1,1-dichloro-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane
SMILESCC(C)(C)OC(C)(C)CC(Cl)Cl
InChIInChI=1S/C9H18Cl2O/c1-8(2,3)12-9(4,5)6-7(10)11/h7H,6H2,1-5H3
InChIKeyMCCAXUDPFYTQDO-UHFFFAOYSA-N
MW213.15 g/mol
LogP3.77
Rot. Bonds3

About 1,1-dichloro-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane

1,1-dichloro-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane (PubChem CID 141078640) has the molecular formula C9H18Cl2O and a molecular weight of 213.15 g/mol. Its IUPAC name is 1,1-dichloro-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane.

Molecular Properties

Compound Name1,1-dichloro-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane
PubChem CID141078640
Molecular FormulaC9H18Cl2O
Molecular Weight213.15 g/mol
Exact Mass212.07
IUPAC Name1,1-dichloro-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane
SMILESCC(C)(C)OC(C)(C)CC(Cl)Cl
InChIInChI=1S/C9H18Cl2O/c1-8(2,3)12-9(4,5)6-7(10)11/h7H,6H2,1-5H3
InChIKeyMCCAXUDPFYTQDO-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,1-dichloro-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane?
The IUPAC name of 1,1-dichloro-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane (CID 141078640) is 1,1-dichloro-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane.
What is the SMILES notation for 1,1-dichloro-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane?
The canonical SMILES for 1,1-dichloro-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane is CC(C)(C)OC(C)(C)CC(Cl)Cl.
What is the InChIKey of 1,1-dichloro-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane?
The InChIKey is MCCAXUDPFYTQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Cl2O/c1-8(2,3)12-9(4,5)6-7(10)11/h7H,6H2,1-5H3.
What are the key properties of 1,1-dichloro-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane?
1,1-dichloro-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane has a molecular weight of 213.15 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-3-methyl-3-[(2-methylpropan-2-yl)oxy]butane is sourced from PubChem (CID 141078640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).