3-butoxy-4-(2-methylpropyl)oxane

C13H26O2 — CID 57001488

IUPAC3-butoxy-4-(2-methylpropyl)oxane
SMILESCCCCOC1COCCC1CC(C)C
InChIInChI=1S/C13H26O2/c1-4-5-7-15-13-10-14-8-6-12(13)9-11(2)3/h11-13H,4-10H2,1-3H3
InChIKeyNTCQKQFJLUMPFU-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.25
Rot. Bonds6

About 3-butoxy-4-(2-methylpropyl)oxane

3-butoxy-4-(2-methylpropyl)oxane (PubChem CID 57001488) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3-butoxy-4-(2-methylpropyl)oxane.

Molecular Properties

Compound Name3-butoxy-4-(2-methylpropyl)oxane
PubChem CID57001488
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name3-butoxy-4-(2-methylpropyl)oxane
SMILESCCCCOC1COCCC1CC(C)C
InChIInChI=1S/C13H26O2/c1-4-5-7-15-13-10-14-8-6-12(13)9-11(2)3/h11-13H,4-10H2,1-3H3
InChIKeyNTCQKQFJLUMPFU-UHFFFAOYSA-N
XLogP3.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.25
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 3-butoxy-4-(2-methylpropyl)oxane?
The IUPAC name of 3-butoxy-4-(2-methylpropyl)oxane (CID 57001488) is 3-butoxy-4-(2-methylpropyl)oxane.
What is the SMILES notation for 3-butoxy-4-(2-methylpropyl)oxane?
The canonical SMILES for 3-butoxy-4-(2-methylpropyl)oxane is CCCCOC1COCCC1CC(C)C.
What is the InChIKey of 3-butoxy-4-(2-methylpropyl)oxane?
The InChIKey is NTCQKQFJLUMPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-4-5-7-15-13-10-14-8-6-12(13)9-11(2)3/h11-13H,4-10H2,1-3H3.
What are the key properties of 3-butoxy-4-(2-methylpropyl)oxane?
3-butoxy-4-(2-methylpropyl)oxane has a molecular weight of 214.35 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-(2-methylpropyl)oxane is sourced from PubChem (CID 57001488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).