1-butoxy-4-methyl-4-propan-2-yloxypentane

C13H28O2 — CID 54522845

IUPAC1-butoxy-4-methyl-4-propan-2-yloxypentane
SMILESCCCCOCCCC(C)(C)OC(C)C
InChIInChI=1S/C13H28O2/c1-6-7-10-14-11-8-9-13(4,5)15-12(2)3/h12H,6-11H2,1-5H3
InChIKeyZRBXNBPPAUSHSW-UHFFFAOYSA-N
MW216.36 g/mol
LogP3.79
Rot. Bonds9

About 1-butoxy-4-methyl-4-propan-2-yloxypentane

1-butoxy-4-methyl-4-propan-2-yloxypentane (PubChem CID 54522845) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is 1-butoxy-4-methyl-4-propan-2-yloxypentane.

Molecular Properties

Compound Name1-butoxy-4-methyl-4-propan-2-yloxypentane
PubChem CID54522845
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Name1-butoxy-4-methyl-4-propan-2-yloxypentane
SMILESCCCCOCCCC(C)(C)OC(C)C
InChIInChI=1S/C13H28O2/c1-6-7-10-14-11-8-9-13(4,5)15-12(2)3/h12H,6-11H2,1-5H3
InChIKeyZRBXNBPPAUSHSW-UHFFFAOYSA-N
XLogP3.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-methyl-4-propan-2-yloxypentane?
The IUPAC name of 1-butoxy-4-methyl-4-propan-2-yloxypentane (CID 54522845) is 1-butoxy-4-methyl-4-propan-2-yloxypentane.
What is the SMILES notation for 1-butoxy-4-methyl-4-propan-2-yloxypentane?
The canonical SMILES for 1-butoxy-4-methyl-4-propan-2-yloxypentane is CCCCOCCCC(C)(C)OC(C)C.
What is the InChIKey of 1-butoxy-4-methyl-4-propan-2-yloxypentane?
The InChIKey is ZRBXNBPPAUSHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2/c1-6-7-10-14-11-8-9-13(4,5)15-12(2)3/h12H,6-11H2,1-5H3.
What are the key properties of 1-butoxy-4-methyl-4-propan-2-yloxypentane?
1-butoxy-4-methyl-4-propan-2-yloxypentane has a molecular weight of 216.36 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-methyl-4-propan-2-yloxypentane is sourced from PubChem (CID 54522845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).