3-tert-butyl-5-methylphenol;carbanide;cyclopenta-1,3-diene;propan-2-ylidenetitanium

C21H33OTi-3 — CID 87515323

IUPAC3-tert-butyl-5-methylphenol;carbanide;cyclopenta-1,3-diene;propan-2-ylidenetitanium
SMILESCC(C)=[Ti].Cc1cc(O)cc(C(C)(C)C)c1.[C-]1=CC=CC1.[CH3-].[CH3-]
InChIInChI=1S/C11H16O.C5H5.C3H6.2CH3.Ti/c1-8-5-9(11(2,3)4)7-10(12)6-8;1-2-4-5-3-1;1-3-2;;;/h5-7,12H,1-4H3;1-3H,4H2;1-2H3;2*1H3;/q;-1;;2*-1;
InChIKeyKYUDIFORLUONFA-UHFFFAOYSA-N
MW349.36 g/mol
LogP5.95
Rot. Bonds

About 3-tert-butyl-5-methylphenol;carbanide;cyclopenta-1,3-diene;propan-2-ylidenetitanium

3-tert-butyl-5-methylphenol;carbanide;cyclopenta-1,3-diene;propan-2-ylidenetitanium (PubChem CID 87515323) has the molecular formula C21H33OTi-3 and a molecular weight of 349.36 g/mol. Its IUPAC name is 3-tert-butyl-5-methylphenol;carbanide;cyclopenta-1,3-diene;propan-2-ylidenetitanium.

Molecular Properties

Compound Name3-tert-butyl-5-methylphenol;carbanide;cyclopenta-1,3-diene;propan-2-ylidenetitanium
PubChem CID87515323
Molecular FormulaC21H33OTi-3
Molecular Weight349.36 g/mol
Exact Mass349.20
IUPAC Name3-tert-butyl-5-methylphenol;carbanide;cyclopenta-1,3-diene;propan-2-ylidenetitanium
SMILESCC(C)=[Ti].Cc1cc(O)cc(C(C)(C)C)c1.[C-]1=CC=CC1.[CH3-].[CH3-]
InChIInChI=1S/C11H16O.C5H5.C3H6.2CH3.Ti/c1-8-5-9(11(2,3)4)7-10(12)6-8;1-2-4-5-3-1;1-3-2;;;/h5-7,12H,1-4H3;1-3H,4H2;1-2H3;2*1H3;/q;-1;;2*-1;
InChIKeyKYUDIFORLUONFA-UHFFFAOYSA-N
XLogP5.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.36
LogP ≤ 55.95
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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Related Compounds

4-tert-Pentylphenol
CID 6643
Thymol
CID 6989
M-Cresol
CID 342
Bisphenol A
CID 6623
Tert-Butylhydroquinone
CID 16043
2,6-Di-tert-butyl-4-methylphenol
CID 31404
4-tert-Butylphenol
CID 7393
4-Nonylphenol
CID 1752
2,4-Di-tert-butylphenol
CID 7311
4-Tert-octylphenol
CID 8814
Carvacrol
CID 10364
Propofol
CID 4943

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methylphenol;carbanide;cyclopenta-1,3-diene;propan-2-ylidenetitanium?
The IUPAC name of 3-tert-butyl-5-methylphenol;carbanide;cyclopenta-1,3-diene;propan-2-ylidenetitanium (CID 87515323) is 3-tert-butyl-5-methylphenol;carbanide;cyclopenta-1,3-diene;propan-2-ylidenetitanium.
What is the SMILES notation for 3-tert-butyl-5-methylphenol;carbanide;cyclopenta-1,3-diene;propan-2-ylidenetitanium?
The canonical SMILES for 3-tert-butyl-5-methylphenol;carbanide;cyclopenta-1,3-diene;propan-2-ylidenetitanium is CC(C)=[Ti].Cc1cc(O)cc(C(C)(C)C)c1.[C-]1=CC=CC1.[CH3-].[CH3-].
What is the InChIKey of 3-tert-butyl-5-methylphenol;carbanide;cyclopenta-1,3-diene;propan-2-ylidenetitanium?
The InChIKey is KYUDIFORLUONFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C5H5.C3H6.2CH3.Ti/c1-8-5-9(11(2,3)4)7-10(12)6-8;1-2-4-5-3-1;1-3-2;;;/h5-7,12H,1-4H3;1-3H,4H2;1-2H3;2*1H3;/q;-1;;2*-1;.
What are the key properties of 3-tert-butyl-5-methylphenol;carbanide;cyclopenta-1,3-diene;propan-2-ylidenetitanium?
3-tert-butyl-5-methylphenol;carbanide;cyclopenta-1,3-diene;propan-2-ylidenetitanium has a molecular weight of 349.36 g/mol, XLogP of 5.95, 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;carbanide;cyclopenta-1,3-diene;propan-2-ylidenetitanium is sourced from PubChem (CID 87515323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).