2-(4-methoxyphenyl)-2-oxoacetic acid;tris(propan-2-ol);titanium

C18H32O7Ti — CID 10573266

IUPAC2-(4-methoxyphenyl)-2-oxoacetic acid;tris(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.CC(C)O.COc1ccc(C(=O)C(=O)O)cc1.[Ti]
InChIInChI=1S/C9H8O4.3C3H8O.Ti/c1-13-7-4-2-6(3-5-7)8(10)9(11)12;3*1-3(2)4;/h2-5H,1H3,(H,11,12);3*3-4H,1-2H3;
InChIKeySQFLHIXMZGJBPU-UHFFFAOYSA-N
MW408.31 g/mol
LogP2.12
Rot. Bonds3

About 2-(4-methoxyphenyl)-2-oxoacetic acid;tris(propan-2-ol);titanium

2-(4-methoxyphenyl)-2-oxoacetic acid;tris(propan-2-ol);titanium (PubChem CID 10573266) has the molecular formula C18H32O7Ti and a molecular weight of 408.31 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-oxoacetic acid;tris(propan-2-ol);titanium.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-oxoacetic acid;tris(propan-2-ol);titanium
PubChem CID10573266
Molecular FormulaC18H32O7Ti
Molecular Weight408.31 g/mol
Exact Mass408.16
IUPAC Name2-(4-methoxyphenyl)-2-oxoacetic acid;tris(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.CC(C)O.COc1ccc(C(=O)C(=O)O)cc1.[Ti]
InChIInChI=1S/C9H8O4.3C3H8O.Ti/c1-13-7-4-2-6(3-5-7)8(10)9(11)12;3*1-3(2)4;/h2-5H,1H3,(H,11,12);3*3-4H,1-2H3;
InChIKeySQFLHIXMZGJBPU-UHFFFAOYSA-N
XLogP2.12
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-2-methylbuta-2,3-dien-1-one
CID 101128425
1-hydroxyethyl 4-methoxybenzoate
CID 67719638
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
1-(4-methoxyphenyl)-2-methylidene-3-phenylpropane-1,3-dione
CID 15785953
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate
CID 12957088
sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride
CID 173420090
2-(4-ethoxyphenyl)-2-oxoacetic acid
CID 5054841
(2R,3R)-4,4,4-trifluoro-3-hydroxy-1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 101058066

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-oxoacetic acid;tris(propan-2-ol);titanium?
The IUPAC name of 2-(4-methoxyphenyl)-2-oxoacetic acid;tris(propan-2-ol);titanium (CID 10573266) is 2-(4-methoxyphenyl)-2-oxoacetic acid;tris(propan-2-ol);titanium.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-oxoacetic acid;tris(propan-2-ol);titanium?
The canonical SMILES for 2-(4-methoxyphenyl)-2-oxoacetic acid;tris(propan-2-ol);titanium is CC(C)O.CC(C)O.CC(C)O.COc1ccc(C(=O)C(=O)O)cc1.[Ti].
What is the InChIKey of 2-(4-methoxyphenyl)-2-oxoacetic acid;tris(propan-2-ol);titanium?
The InChIKey is SQFLHIXMZGJBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.3C3H8O.Ti/c1-13-7-4-2-6(3-5-7)8(10)9(11)12;3*1-3(2)4;/h2-5H,1H3,(H,11,12);3*3-4H,1-2H3;.
What are the key properties of 2-(4-methoxyphenyl)-2-oxoacetic acid;tris(propan-2-ol);titanium?
2-(4-methoxyphenyl)-2-oxoacetic acid;tris(propan-2-ol);titanium has a molecular weight of 408.31 g/mol, XLogP of 2.12, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-oxoacetic acid;tris(propan-2-ol);titanium is sourced from PubChem (CID 10573266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).