1-butan-2-yloxy-1-butoxybutane

C12H26O2 — CID 19964023

IUPAC1-butan-2-yloxy-1-butoxybutane
SMILESCCCCOC(CCC)OC(C)CC
InChIInChI=1S/C12H26O2/c1-5-8-10-13-12(9-6-2)14-11(4)7-3/h11-12H,5-10H2,1-4H3
InChIKeyJQXQHACMMXNWQZ-UHFFFAOYSA-N
MW202.34 g/mol
LogP3.74
Rot. Bonds9

About 1-butan-2-yloxy-1-butoxybutane

1-butan-2-yloxy-1-butoxybutane (PubChem CID 19964023) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 1-butan-2-yloxy-1-butoxybutane.

Molecular Properties

Compound Name1-butan-2-yloxy-1-butoxybutane
PubChem CID19964023
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name1-butan-2-yloxy-1-butoxybutane
SMILESCCCCOC(CCC)OC(C)CC
InChIInChI=1S/C12H26O2/c1-5-8-10-13-12(9-6-2)14-11(4)7-3/h11-12H,5-10H2,1-4H3
InChIKeyJQXQHACMMXNWQZ-UHFFFAOYSA-N
XLogP3.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butan-2-yloxy-1-butoxybutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butoxy-1-(1-butoxybutoxy)butane
CID 121333025
1-(1-butoxybutoxy)propan-1-ol
CID 173130945
1-(1-butoxybutoxy)propane-1-thiol
CID 173191873
1,1,4,4-tetrabutoxybutane
CID 139887225
3-(3-butan-2-yloxypropoxy)-3-butoxypropan-1-ol
CID 90890219
2-butoxyhexane;ethane
CID 144590910
1,1-dibutoxyoctane
CID 54557001
3-butoxy-1-propoxybutane
CID 57175368
1-octan-2-yloxydecane
CID 86220707
1-hexan-2-yloxydecane
CID 57029724
1-nonan-2-yloxyoctadecane
CID 88815684
2-decoxyundecane
CID 151498473

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxy-1-butoxybutane?
The IUPAC name of 1-butan-2-yloxy-1-butoxybutane (CID 19964023) is 1-butan-2-yloxy-1-butoxybutane.
What is the SMILES notation for 1-butan-2-yloxy-1-butoxybutane?
The canonical SMILES for 1-butan-2-yloxy-1-butoxybutane is CCCCOC(CCC)OC(C)CC.
What is the InChIKey of 1-butan-2-yloxy-1-butoxybutane?
The InChIKey is JQXQHACMMXNWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2/c1-5-8-10-13-12(9-6-2)14-11(4)7-3/h11-12H,5-10H2,1-4H3.
What are the key properties of 1-butan-2-yloxy-1-butoxybutane?
1-butan-2-yloxy-1-butoxybutane has a molecular weight of 202.34 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxy-1-butoxybutane is sourced from PubChem (CID 19964023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).