butan-1-ol;indene-1,2,3-trione;hydrate

C13H16O5 — CID 158297182

IUPACbutan-1-ol;indene-1,2,3-trione;hydrate
SMILESCCCCO.O.O=c1c(=O)c2ccccc2c1=O
InChIInChI=1S/C9H4O3.C4H10O.H2O/c10-7-5-3-1-2-4-6(5)8(11)9(7)12;1-2-3-4-5;/h1-4H;5H,2-4H2,1H3;1H2
InChIKeyQYILKUYLKGLORV-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.25
Rot. Bonds2

About butan-1-ol;indene-1,2,3-trione;hydrate

butan-1-ol;indene-1,2,3-trione;hydrate (PubChem CID 158297182) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is butan-1-ol;indene-1,2,3-trione;hydrate.

Molecular Properties

Compound Namebutan-1-ol;indene-1,2,3-trione;hydrate
PubChem CID158297182
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namebutan-1-ol;indene-1,2,3-trione;hydrate
SMILESCCCCO.O.O=c1c(=O)c2ccccc2c1=O
InChIInChI=1S/C9H4O3.C4H10O.H2O/c10-7-5-3-1-2-4-6(5)8(11)9(7)12;1-2-3-4-5;/h1-4H;5H,2-4H2,1H3;1H2
InChIKeyQYILKUYLKGLORV-UHFFFAOYSA-N
XLogP-0.25
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butan-1-ol;indene-1,2,3-trione;hydrate 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

butan-1-ol;chlorobenzene;hydrate
CID 174932999
benzene;butan-1-ol;toluene
CID 163426889
benzene-1,2-diamine;butan-1-ol;dihydrochloride
CID 174374290
butan-1-ol;phenol;titanium
CID 22238727
1,2-bis(isocyanatomethyl)benzene;butan-1-ol
CID 162082726
benzenesulfonic acid;butan-1-ol
CID 174774031
butan-1-ol
CID 20532113
(1,2,3,4-13C4)butan-1-ol
CID 71309697
naphthalene;octan-1-ol
CID 90016891
tetrakis(butan-1-ol);hydroxy-oxo-phenylphosphanium;titanium
CID 173147544
tetrakis(butan-1-ol);oxozirconium
CID 173370140
benzoic acid;hexan-1-ol
CID 163447913

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;indene-1,2,3-trione;hydrate?
The IUPAC name of butan-1-ol;indene-1,2,3-trione;hydrate (CID 158297182) is butan-1-ol;indene-1,2,3-trione;hydrate.
What is the SMILES notation for butan-1-ol;indene-1,2,3-trione;hydrate?
The canonical SMILES for butan-1-ol;indene-1,2,3-trione;hydrate is CCCCO.O.O=c1c(=O)c2ccccc2c1=O.
What is the InChIKey of butan-1-ol;indene-1,2,3-trione;hydrate?
The InChIKey is QYILKUYLKGLORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4O3.C4H10O.H2O/c10-7-5-3-1-2-4-6(5)8(11)9(7)12;1-2-3-4-5;/h1-4H;5H,2-4H2,1H3;1H2.
What are the key properties of butan-1-ol;indene-1,2,3-trione;hydrate?
butan-1-ol;indene-1,2,3-trione;hydrate has a molecular weight of 252.27 g/mol, XLogP of -0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;indene-1,2,3-trione;hydrate is sourced from PubChem (CID 158297182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).