hydroxy(oxo)titanium;3-methylheptan-3-ol

C8H19O3Ti — CID 87558303

IUPAChydroxy(oxo)titanium;3-methylheptan-3-ol
SMILESCCCCC(C)(O)CC.O=[Ti]O
InChIInChI=1S/C8H18O.H2O.O.Ti/c1-4-6-7-8(3,9)5-2;;;/h9H,4-7H2,1-3H3;1H2;;/q;;;+1/p-1
InChIKeyOEEDGUQQAQSXPQ-UHFFFAOYSA-M
MW211.10 g/mol
LogP1.66
Rot. Bonds4

About hydroxy(oxo)titanium;3-methylheptan-3-ol

hydroxy(oxo)titanium;3-methylheptan-3-ol (PubChem CID 87558303) has the molecular formula C8H19O3Ti and a molecular weight of 211.10 g/mol. Its IUPAC name is hydroxy(oxo)titanium;3-methylheptan-3-ol.

Molecular Properties

Compound Namehydroxy(oxo)titanium;3-methylheptan-3-ol
PubChem CID87558303
Molecular FormulaC8H19O3Ti
Molecular Weight211.10 g/mol
Exact Mass211.08
IUPAC Namehydroxy(oxo)titanium;3-methylheptan-3-ol
SMILESCCCCC(C)(O)CC.O=[Ti]O
InChIInChI=1S/C8H18O.H2O.O.Ti/c1-4-6-7-8(3,9)5-2;;;/h9H,4-7H2,1-3H3;1H2;;/q;;;+1/p-1
InChIKeyOEEDGUQQAQSXPQ-UHFFFAOYSA-M
XLogP1.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.10
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze hydroxy(oxo)titanium;3-methylheptan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;hydride;3-methylheptan-3-ol
CID 175497399
azane;3-methylhenicosan-3-ol;hydrochloride
CID 173459542
sodium;hydride;3-methylhexan-3-ol
CID 175384887
13-methylheptacosan-13-ol
CID 87343529
4-hydroxy-4-methyloctanoic acid
CID 18462846
(E)-5,8-dimethyldodec-6-ene-5,8-diol
CID 22223420
7-hydroxy-7-methylundecan-5-one
CID 121007959
(E)-3-methyldec-6-en-3-ol
CID 20571537
6-(dimethylamino)-3-methylhexan-3-ol
CID 12542595
6-methoxy-3-methylhexan-3-ol
CID 114851780
2-methylhexan-2-ol;yttrium
CID 58823506
gold;2-methylhexan-2-ol
CID 18513333

Frequently Asked Questions

What is the IUPAC name of hydroxy(oxo)titanium;3-methylheptan-3-ol?
The IUPAC name of hydroxy(oxo)titanium;3-methylheptan-3-ol (CID 87558303) is hydroxy(oxo)titanium;3-methylheptan-3-ol.
What is the SMILES notation for hydroxy(oxo)titanium;3-methylheptan-3-ol?
The canonical SMILES for hydroxy(oxo)titanium;3-methylheptan-3-ol is CCCCC(C)(O)CC.O=[Ti]O.
What is the InChIKey of hydroxy(oxo)titanium;3-methylheptan-3-ol?
The InChIKey is OEEDGUQQAQSXPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18O.H2O.O.Ti/c1-4-6-7-8(3,9)5-2;;;/h9H,4-7H2,1-3H3;1H2;;/q;;;+1/p-1.
What are the key properties of hydroxy(oxo)titanium;3-methylheptan-3-ol?
hydroxy(oxo)titanium;3-methylheptan-3-ol has a molecular weight of 211.10 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy(oxo)titanium;3-methylheptan-3-ol is sourced from PubChem (CID 87558303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).