ethyl 2-acetyl-3-oxohexanoate;titanium

C10H16O4Ti — CID 174604915

IUPACethyl 2-acetyl-3-oxohexanoate;titanium
SMILESCCCC(=O)C(C(C)=O)C(=O)OCC.[Ti]
InChIInChI=1S/C10H16O4.Ti/c1-4-6-8(12)9(7(3)11)10(13)14-5-2;/h9H,4-6H2,1-3H3;
InChIKeyWWRUIBDIIYMPSH-UHFFFAOYSA-N
MW248.10 g/mol
LogP1.12
Rot. Bonds6

About ethyl 2-acetyl-3-oxohexanoate;titanium

ethyl 2-acetyl-3-oxohexanoate;titanium (PubChem CID 174604915) has the molecular formula C10H16O4Ti and a molecular weight of 248.10 g/mol. Its IUPAC name is ethyl 2-acetyl-3-oxohexanoate;titanium.

Molecular Properties

Compound Nameethyl 2-acetyl-3-oxohexanoate;titanium
PubChem CID174604915
Molecular FormulaC10H16O4Ti
Molecular Weight248.10 g/mol
Exact Mass248.05
IUPAC Nameethyl 2-acetyl-3-oxohexanoate;titanium
SMILESCCCC(=O)C(C(C)=O)C(=O)OCC.[Ti]
InChIInChI=1S/C10H16O4.Ti/c1-4-6-8(12)9(7(3)11)10(13)14-5-2;/h9H,4-6H2,1-3H3;
InChIKeyWWRUIBDIIYMPSH-UHFFFAOYSA-N
XLogP1.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.10
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-butanoylpropanedioate
CID 13467795
ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium
CID 159659073
butanoyl 2-acetyl-3-oxohexanoate
CID 57057511
6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid
CID 131853764
diethyl 2-hexanoylpropanedioate
CID 11065103
ethyl 2-amino-3-oxohexanoate
CID 11252792
methyl 2-acetyl-3-oxooctanoate
CID 10976817
3-hydroxyheptane-2,4-dione
CID 102113596
alumane;methyl 2-butanoyl-3-oxohexanoate
CID 173089546
triethyl 2-oxopentane-1,1,5-tricarboxylate
CID 15721152
diethyl 3-butanoylpentanedioate
CID 176850619
ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate
CID 98056291

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3-oxohexanoate;titanium?
The IUPAC name of ethyl 2-acetyl-3-oxohexanoate;titanium (CID 174604915) is ethyl 2-acetyl-3-oxohexanoate;titanium.
What is the SMILES notation for ethyl 2-acetyl-3-oxohexanoate;titanium?
The canonical SMILES for ethyl 2-acetyl-3-oxohexanoate;titanium is CCCC(=O)C(C(C)=O)C(=O)OCC.[Ti].
What is the InChIKey of ethyl 2-acetyl-3-oxohexanoate;titanium?
The InChIKey is WWRUIBDIIYMPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4.Ti/c1-4-6-8(12)9(7(3)11)10(13)14-5-2;/h9H,4-6H2,1-3H3;.
What are the key properties of ethyl 2-acetyl-3-oxohexanoate;titanium?
ethyl 2-acetyl-3-oxohexanoate;titanium has a molecular weight of 248.10 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-oxohexanoate;titanium is sourced from PubChem (CID 174604915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).