1,1-bis(2-methylpropoxy)pentane

C13H28O2 — CID 53421444

IUPAC1,1-bis(2-methylpropoxy)pentane
SMILESCCCCC(OCC(C)C)OCC(C)C
InChIInChI=1S/C13H28O2/c1-6-7-8-13(14-9-11(2)3)15-10-12(4)5/h11-13H,6-10H2,1-5H3
InChIKeyUIKYMLFYSKUGGI-UHFFFAOYSA-N
MW216.36 g/mol
LogP3.85
Rot. Bonds9

About 1,1-bis(2-methylpropoxy)pentane

1,1-bis(2-methylpropoxy)pentane (PubChem CID 53421444) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is 1,1-bis(2-methylpropoxy)pentane.

Molecular Properties

Compound Name1,1-bis(2-methylpropoxy)pentane
PubChem CID53421444
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Name1,1-bis(2-methylpropoxy)pentane
SMILESCCCCC(OCC(C)C)OCC(C)C
InChIInChI=1S/C13H28O2/c1-6-7-8-13(14-9-11(2)3)15-10-12(4)5/h11-13H,6-10H2,1-5H3
InChIKeyUIKYMLFYSKUGGI-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-methylpropoxy)pentane?
The IUPAC name of 1,1-bis(2-methylpropoxy)pentane (CID 53421444) is 1,1-bis(2-methylpropoxy)pentane.
What is the SMILES notation for 1,1-bis(2-methylpropoxy)pentane?
The canonical SMILES for 1,1-bis(2-methylpropoxy)pentane is CCCCC(OCC(C)C)OCC(C)C.
What is the InChIKey of 1,1-bis(2-methylpropoxy)pentane?
The InChIKey is UIKYMLFYSKUGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2/c1-6-7-8-13(14-9-11(2)3)15-10-12(4)5/h11-13H,6-10H2,1-5H3.
What are the key properties of 1,1-bis(2-methylpropoxy)pentane?
1,1-bis(2-methylpropoxy)pentane has a molecular weight of 216.36 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-methylpropoxy)pentane is sourced from PubChem (CID 53421444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).