butan-1-ol;phenol;titanium

C22H28O4Ti — CID 22238727

IUPACbutan-1-ol;phenol;titanium
SMILESCCCCO.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.[Ti]
InChIInChI=1S/3C6H6O.C4H10O.Ti/c3*7-6-4-2-1-3-5-6;1-2-3-4-5;/h3*1-5,7H;5H,2-4H2,1H3;
InChIKeyZGDHJLVBJKHUKM-UHFFFAOYSA-N
MW404.33 g/mol
LogP4.95
Rot. Bonds2

About butan-1-ol;phenol;titanium

butan-1-ol;phenol;titanium (PubChem CID 22238727) has the molecular formula C22H28O4Ti and a molecular weight of 404.33 g/mol. Its IUPAC name is butan-1-ol;phenol;titanium.

Molecular Properties

Compound Namebutan-1-ol;phenol;titanium
PubChem CID22238727
Molecular FormulaC22H28O4Ti
Molecular Weight404.33 g/mol
Exact Mass404.15
IUPAC Namebutan-1-ol;phenol;titanium
SMILESCCCCO.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.[Ti]
InChIInChI=1S/3C6H6O.C4H10O.Ti/c3*7-6-4-2-1-3-5-6;1-2-3-4-5;/h3*1-5,7H;5H,2-4H2,1H3;
InChIKeyZGDHJLVBJKHUKM-UHFFFAOYSA-N
XLogP4.95
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butan-1-ol;phenol;titanium?
The IUPAC name of butan-1-ol;phenol;titanium (CID 22238727) is butan-1-ol;phenol;titanium.
What is the SMILES notation for butan-1-ol;phenol;titanium?
The canonical SMILES for butan-1-ol;phenol;titanium is CCCCO.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.[Ti].
What is the InChIKey of butan-1-ol;phenol;titanium?
The InChIKey is ZGDHJLVBJKHUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H6O.C4H10O.Ti/c3*7-6-4-2-1-3-5-6;1-2-3-4-5;/h3*1-5,7H;5H,2-4H2,1H3;.
What are the key properties of butan-1-ol;phenol;titanium?
butan-1-ol;phenol;titanium has a molecular weight of 404.33 g/mol, XLogP of 4.95, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;phenol;titanium is sourced from PubChem (CID 22238727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).