(4-methoxyphenyl)methanediol;titanium;bis(titanium(3+));dihydrate

C8H14O5Ti3+6 — CID 139244940

IUPAC(4-methoxyphenyl)methanediol;titanium;bis(titanium(3+));dihydrate
SMILESCOc1ccc(C(O)O)cc1.O.O.[Ti+3].[Ti+3].[Ti]
InChIInChI=1S/C8H10O3.2H2O.3Ti/c1-11-7-4-2-6(3-5-7)8(9)10;;;;;/h2-5,8-10H,1H3;2*1H2;;;/q;;;;2*+3
InChIKeyNGXYTNNXSMKHQY-UHFFFAOYSA-N
MW333.80 g/mol
LogP-0.98
Rot. Bonds2

About (4-methoxyphenyl)methanediol;titanium;bis(titanium(3+));dihydrate

(4-methoxyphenyl)methanediol;titanium;bis(titanium(3+));dihydrate (PubChem CID 139244940) has the molecular formula C8H14O5Ti3+6 and a molecular weight of 333.80 g/mol. Its IUPAC name is (4-methoxyphenyl)methanediol;titanium;bis(titanium(3+));dihydrate.

Molecular Properties

Compound Name(4-methoxyphenyl)methanediol;titanium;bis(titanium(3+));dihydrate
PubChem CID139244940
Molecular FormulaC8H14O5Ti3+6
Molecular Weight333.80 g/mol
Exact Mass333.92
IUPAC Name(4-methoxyphenyl)methanediol;titanium;bis(titanium(3+));dihydrate
SMILESCOc1ccc(C(O)O)cc1.O.O.[Ti+3].[Ti+3].[Ti]
InChIInChI=1S/C8H10O3.2H2O.3Ti/c1-11-7-4-2-6(3-5-7)8(9)10;;;;;/h2-5,8-10H,1H3;2*1H2;;;/q;;;;2*+3
InChIKeyNGXYTNNXSMKHQY-UHFFFAOYSA-N
XLogP-0.98
TPSA112.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-Methoxybenzyl alcohol
CID 7738
4-Methoxybenzyl acetate
CID 7695
4-Methoxybenzyl formate
CID 61054
4-(Methoxymethyl)phenol
CID 79310
4-Methoxyphenethyl alcohol
CID 69705
3-(4-Methoxyphenyl)-1-propanol
CID 79406
4-Ethoxymethylphenol
CID 93781
1'-Hydroxyestragole
CID 40003
4-Acetoxybenzyl alcohol
CID 95906
1-(Diethoxymethyl)-4-methoxybenzene
CID 75468
1-(4-Methoxyphenyl)-1-propanol
CID 92218
3-(4-Methoxyphenyl)-2-propen-1-ol
CID 5314180

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methanediol;titanium;bis(titanium(3+));dihydrate?
The IUPAC name of (4-methoxyphenyl)methanediol;titanium;bis(titanium(3+));dihydrate (CID 139244940) is (4-methoxyphenyl)methanediol;titanium;bis(titanium(3+));dihydrate.
What is the SMILES notation for (4-methoxyphenyl)methanediol;titanium;bis(titanium(3+));dihydrate?
The canonical SMILES for (4-methoxyphenyl)methanediol;titanium;bis(titanium(3+));dihydrate is COc1ccc(C(O)O)cc1.O.O.[Ti+3].[Ti+3].[Ti].
What is the InChIKey of (4-methoxyphenyl)methanediol;titanium;bis(titanium(3+));dihydrate?
The InChIKey is NGXYTNNXSMKHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3.2H2O.3Ti/c1-11-7-4-2-6(3-5-7)8(9)10;;;;;/h2-5,8-10H,1H3;2*1H2;;;/q;;;;2*+3.
What are the key properties of (4-methoxyphenyl)methanediol;titanium;bis(titanium(3+));dihydrate?
(4-methoxyphenyl)methanediol;titanium;bis(titanium(3+));dihydrate has a molecular weight of 333.80 g/mol, XLogP of -0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methanediol;titanium;bis(titanium(3+));dihydrate is sourced from PubChem (CID 139244940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).