3,5-ditert-butyl-2-hydroxybenzoic acid;formamide;titanium

C16H25NO4Ti2 — CID 174960919

IUPAC3,5-ditert-butyl-2-hydroxybenzoic acid;formamide;titanium
SMILESCC(C)(C)c1cc(C(=O)O)c(O)c(C(C)(C)C)c1.NC=O.[Ti].[Ti]
InChIInChI=1S/C15H22O3.CH3NO.2Ti/c1-14(2,3)9-7-10(13(17)18)12(16)11(8-9)15(4,5)6;2-1-3;;/h7-8,16H,1-6H3,(H,17,18);1H,(H2,2,3);;
InChIKeyQIVFDLHBYCZBFQ-UHFFFAOYSA-N
MW391.11 g/mol
LogP2.78
Rot. Bonds1

About 3,5-ditert-butyl-2-hydroxybenzoic acid;formamide;titanium

3,5-ditert-butyl-2-hydroxybenzoic acid;formamide;titanium (PubChem CID 174960919) has the molecular formula C16H25NO4Ti2 and a molecular weight of 391.11 g/mol. Its IUPAC name is 3,5-ditert-butyl-2-hydroxybenzoic acid;formamide;titanium.

Molecular Properties

Compound Name3,5-ditert-butyl-2-hydroxybenzoic acid;formamide;titanium
PubChem CID174960919
Molecular FormulaC16H25NO4Ti2
Molecular Weight391.11 g/mol
Exact Mass391.07
IUPAC Name3,5-ditert-butyl-2-hydroxybenzoic acid;formamide;titanium
SMILESCC(C)(C)c1cc(C(=O)O)c(O)c(C(C)(C)C)c1.NC=O.[Ti].[Ti]
InChIInChI=1S/C15H22O3.CH3NO.2Ti/c1-14(2,3)9-7-10(13(17)18)12(16)11(8-9)15(4,5)6;2-1-3;;/h7-8,16H,1-6H3,(H,17,18);1H,(H2,2,3);;
InChIKeyQIVFDLHBYCZBFQ-UHFFFAOYSA-N
XLogP2.78
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.11
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-ditert-butyl-2-hydroxybenzoic acid;hafnium
CID 88921612
tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron
CID 164898882
5-tert-butyl-4-hydroxybenzene-1,3-dicarboxylic acid
CID 71441710
3-tert-butyl-2-hydroxy-5-methylbenzoic acid
CID 3736139
3,5-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxybenzoyl)oxybenzoic acid
CID 175546183
zinc bis(2,4-ditert-butyl-6-carboxyphenolate)
CID 54686148
chromium(2+);bis(2,4-ditert-butyl-6-carboxyphenolate)
CID 54696006
(4-tert-butylphenyl)-(3,5-ditert-butyl-2-hydroxyphenyl)methanone
CID 102497436
2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate
CID 67943288
2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
5-tert-butyl-3-(4-tert-butylphenyl)-2-hydroxybenzoic acid
CID 19832850
2-hydroxy-3,5-bis[2-(2-methylphenyl)propan-2-yl]benzoic acid
CID 70427385

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-2-hydroxybenzoic acid;formamide;titanium?
The IUPAC name of 3,5-ditert-butyl-2-hydroxybenzoic acid;formamide;titanium (CID 174960919) is 3,5-ditert-butyl-2-hydroxybenzoic acid;formamide;titanium.
What is the SMILES notation for 3,5-ditert-butyl-2-hydroxybenzoic acid;formamide;titanium?
The canonical SMILES for 3,5-ditert-butyl-2-hydroxybenzoic acid;formamide;titanium is CC(C)(C)c1cc(C(=O)O)c(O)c(C(C)(C)C)c1.NC=O.[Ti].[Ti].
What is the InChIKey of 3,5-ditert-butyl-2-hydroxybenzoic acid;formamide;titanium?
The InChIKey is QIVFDLHBYCZBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3.CH3NO.2Ti/c1-14(2,3)9-7-10(13(17)18)12(16)11(8-9)15(4,5)6;2-1-3;;/h7-8,16H,1-6H3,(H,17,18);1H,(H2,2,3);;.
What are the key properties of 3,5-ditert-butyl-2-hydroxybenzoic acid;formamide;titanium?
3,5-ditert-butyl-2-hydroxybenzoic acid;formamide;titanium has a molecular weight of 391.11 g/mol, XLogP of 2.78, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-2-hydroxybenzoic acid;formamide;titanium is sourced from PubChem (CID 174960919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).