4-hydroxybutan-2-one;titanium

C4H8O2Ti — CID 174617522

IUPAC4-hydroxybutan-2-one;titanium
SMILESCC(=O)CCO.[Ti]
InChIInChI=1S/C4H8O2.Ti/c1-4(6)2-3-5;/h5H,2-3H2,1H3;
InChIKeyJNOMPMVVEIJSAL-UHFFFAOYSA-N
MW135.97 g/mol
LogP-0.04
Rot. Bonds2

About 4-hydroxybutan-2-one;titanium

4-hydroxybutan-2-one;titanium (PubChem CID 174617522) has the molecular formula C4H8O2Ti and a molecular weight of 135.97 g/mol. Its IUPAC name is 4-hydroxybutan-2-one;titanium.

Molecular Properties

Compound Name4-hydroxybutan-2-one;titanium
PubChem CID174617522
Molecular FormulaC4H8O2Ti
Molecular Weight135.97 g/mol
Exact Mass136.00
IUPAC Name4-hydroxybutan-2-one;titanium
SMILESCC(=O)CCO.[Ti]
InChIInChI=1S/C4H8O2.Ti/c1-4(6)2-3-5;/h5H,2-3H2,1H3;
InChIKeyJNOMPMVVEIJSAL-UHFFFAOYSA-N
XLogP-0.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.97
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 176852121
hexane-2,5-dione
CID 8035
5-hydroxypentan-2-one
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4-hydroxybutan-2-one;3-methoxypropanoic acid
CID 162245301
21-hydroxyhenicosan-2-one
CID 153324955
19-hydroxynonadecan-2-one
CID 123829227
1-hydroxy-5-(3-oxobutoxy)pentan-3-one
CID 90975845
bis(ethane-1,2-diol);bis(propan-2-one)
CID 158462178
butan-1-ol;hexan-2-one
CID 20532115
ethene;9-hydroxynonan-2-one
CID 23344517
butane-1,4-diol;bis(4-oxopentanoic acid)
CID 87560661
4-oxopentanamide;titanium
CID 174475766

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutan-2-one;titanium?
The IUPAC name of 4-hydroxybutan-2-one;titanium (CID 174617522) is 4-hydroxybutan-2-one;titanium.
What is the SMILES notation for 4-hydroxybutan-2-one;titanium?
The canonical SMILES for 4-hydroxybutan-2-one;titanium is CC(=O)CCO.[Ti].
What is the InChIKey of 4-hydroxybutan-2-one;titanium?
The InChIKey is JNOMPMVVEIJSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.Ti/c1-4(6)2-3-5;/h5H,2-3H2,1H3;.
What are the key properties of 4-hydroxybutan-2-one;titanium?
4-hydroxybutan-2-one;titanium has a molecular weight of 135.97 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutan-2-one;titanium is sourced from PubChem (CID 174617522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).