3-tert-butyl-5-methylphenol;cyclopenta-1,3-diene;titanium

C16H21OTi- — CID 18458100

IUPAC3-tert-butyl-5-methylphenol;cyclopenta-1,3-diene;titanium
SMILESCc1cc(O)cc(C(C)(C)C)c1.[C-]1=CC=CC1.[Ti]
InChIInChI=1S/C11H16O.C5H5.Ti/c1-8-5-9(11(2,3)4)7-10(12)6-8;1-2-4-5-3-1;/h5-7,12H,1-4H3;1-3H,4H2;/q;-1;
InChIKeyKFHROELGXDFEOA-UHFFFAOYSA-N
MW277.21 g/mol
LogP4.30
Rot. Bonds

About 3-tert-butyl-5-methylphenol;cyclopenta-1,3-diene;titanium

3-tert-butyl-5-methylphenol;cyclopenta-1,3-diene;titanium (PubChem CID 18458100) has the molecular formula C16H21OTi- and a molecular weight of 277.21 g/mol. Its IUPAC name is 3-tert-butyl-5-methylphenol;cyclopenta-1,3-diene;titanium.

Molecular Properties

Compound Name3-tert-butyl-5-methylphenol;cyclopenta-1,3-diene;titanium
PubChem CID18458100
Molecular FormulaC16H21OTi-
Molecular Weight277.21 g/mol
Exact Mass277.11
IUPAC Name3-tert-butyl-5-methylphenol;cyclopenta-1,3-diene;titanium
SMILESCc1cc(O)cc(C(C)(C)C)c1.[C-]1=CC=CC1.[Ti]
InChIInChI=1S/C11H16O.C5H5.Ti/c1-8-5-9(11(2,3)4)7-10(12)6-8;1-2-4-5-3-1;/h5-7,12H,1-4H3;1-3H,4H2;/q;-1;
InChIKeyKFHROELGXDFEOA-UHFFFAOYSA-N
XLogP4.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methylphenol;cyclopenta-1,3-diene;titanium?
The IUPAC name of 3-tert-butyl-5-methylphenol;cyclopenta-1,3-diene;titanium (CID 18458100) is 3-tert-butyl-5-methylphenol;cyclopenta-1,3-diene;titanium.
What is the SMILES notation for 3-tert-butyl-5-methylphenol;cyclopenta-1,3-diene;titanium?
The canonical SMILES for 3-tert-butyl-5-methylphenol;cyclopenta-1,3-diene;titanium is Cc1cc(O)cc(C(C)(C)C)c1.[C-]1=CC=CC1.[Ti].
What is the InChIKey of 3-tert-butyl-5-methylphenol;cyclopenta-1,3-diene;titanium?
The InChIKey is KFHROELGXDFEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C5H5.Ti/c1-8-5-9(11(2,3)4)7-10(12)6-8;1-2-4-5-3-1;/h5-7,12H,1-4H3;1-3H,4H2;/q;-1;.
What are the key properties of 3-tert-butyl-5-methylphenol;cyclopenta-1,3-diene;titanium?
3-tert-butyl-5-methylphenol;cyclopenta-1,3-diene;titanium has a molecular weight of 277.21 g/mol, XLogP of 4.30, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-methylphenol;cyclopenta-1,3-diene;titanium is sourced from PubChem (CID 18458100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).