1-butoxyethane-1,2-diol;toluene

C13H22O3 — CID 174916638

IUPAC1-butoxyethane-1,2-diol;toluene
SMILESCCCCOC(O)CO.Cc1ccccc1
InChIInChI=1S/C7H8.C6H14O3/c1-7-5-3-2-4-6-7;1-2-3-4-9-6(8)5-7/h2-6H,1H3;6-8H,2-5H2,1H3
InChIKeyMVAQJLDWBKDDSS-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.11
Rot. Bonds5

About 1-butoxyethane-1,2-diol;toluene

1-butoxyethane-1,2-diol;toluene (PubChem CID 174916638) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-butoxyethane-1,2-diol;toluene.

Molecular Properties

Compound Name1-butoxyethane-1,2-diol;toluene
PubChem CID174916638
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1-butoxyethane-1,2-diol;toluene
SMILESCCCCOC(O)CO.Cc1ccccc1
InChIInChI=1S/C7H8.C6H14O3/c1-7-5-3-2-4-6-7;1-2-3-4-9-6(8)5-7/h2-6H,1H3;6-8H,2-5H2,1H3
InChIKeyMVAQJLDWBKDDSS-UHFFFAOYSA-N
XLogP2.11
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butoxyethane-1,2-diol;toluene 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

hexane;propan-2-ol;toluene
CID 70146833
benzene;butan-1-ol;toluene
CID 163426889
benzene;heptane;hexane;toluene
CID 160959480
pentane;toluene;dihydrochloride
CID 174930487
bis(heptane);toluene
CID 157306102
anilino(butoxy)methanol
CID 177495288
hexane;2-propan-2-yloxypropane;toluene
CID 174447414
1-ethoxyethanol;toluene
CID 19827578
ethane;heptane;toluene
CID 145106448
decane;sulfane;toluene
CID 157105742
azane;ethanol;toluene
CID 131739211
ethanol;toluene;trihydrochloride
CID 175328160

Frequently Asked Questions

What is the IUPAC name of 1-butoxyethane-1,2-diol;toluene?
The IUPAC name of 1-butoxyethane-1,2-diol;toluene (CID 174916638) is 1-butoxyethane-1,2-diol;toluene.
What is the SMILES notation for 1-butoxyethane-1,2-diol;toluene?
The canonical SMILES for 1-butoxyethane-1,2-diol;toluene is CCCCOC(O)CO.Cc1ccccc1.
What is the InChIKey of 1-butoxyethane-1,2-diol;toluene?
The InChIKey is MVAQJLDWBKDDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C6H14O3/c1-7-5-3-2-4-6-7;1-2-3-4-9-6(8)5-7/h2-6H,1H3;6-8H,2-5H2,1H3.
What are the key properties of 1-butoxyethane-1,2-diol;toluene?
1-butoxyethane-1,2-diol;toluene has a molecular weight of 226.32 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyethane-1,2-diol;toluene is sourced from PubChem (CID 174916638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).