benzoic acid;2-methylcyclopenta-1,3-diene;titanium

C27H25O6Ti- — CID 18780892

IUPACbenzoic acid;2-methylcyclopenta-1,3-diene;titanium
SMILESCC1=[C-]CC=C1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.[Ti]
InChIInChI=1S/3C7H6O2.C6H7.Ti/c3*8-7(9)6-4-2-1-3-5-6;1-6-4-2-3-5-6;/h3*1-5H,(H,8,9);2,4H,3H2,1H3;/q;;;-1;
InChIKeyBDWKMPKSEZBWAB-UHFFFAOYSA-N
MW493.36 g/mol
LogP5.85
Rot. Bonds3

About benzoic acid;2-methylcyclopenta-1,3-diene;titanium

benzoic acid;2-methylcyclopenta-1,3-diene;titanium (PubChem CID 18780892) has the molecular formula C27H25O6Ti- and a molecular weight of 493.36 g/mol. Its IUPAC name is benzoic acid;2-methylcyclopenta-1,3-diene;titanium.

Molecular Properties

Compound Namebenzoic acid;2-methylcyclopenta-1,3-diene;titanium
PubChem CID18780892
Molecular FormulaC27H25O6Ti-
Molecular Weight493.36 g/mol
Exact Mass493.11
IUPAC Namebenzoic acid;2-methylcyclopenta-1,3-diene;titanium
SMILESCC1=[C-]CC=C1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.[Ti]
InChIInChI=1S/3C7H6O2.C6H7.Ti/c3*8-7(9)6-4-2-1-3-5-6;1-6-4-2-3-5-6;/h3*1-5H,(H,8,9);2,4H,3H2,1H3;/q;;;-1;
InChIKeyBDWKMPKSEZBWAB-UHFFFAOYSA-N
XLogP5.85
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.36
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzoic acid;2-methylcyclopenta-1,3-diene;titanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-methylcyclopenta-1,3-diene;titanium?
The IUPAC name of benzoic acid;2-methylcyclopenta-1,3-diene;titanium (CID 18780892) is benzoic acid;2-methylcyclopenta-1,3-diene;titanium.
What is the SMILES notation for benzoic acid;2-methylcyclopenta-1,3-diene;titanium?
The canonical SMILES for benzoic acid;2-methylcyclopenta-1,3-diene;titanium is CC1=[C-]CC=C1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.[Ti].
What is the InChIKey of benzoic acid;2-methylcyclopenta-1,3-diene;titanium?
The InChIKey is BDWKMPKSEZBWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H6O2.C6H7.Ti/c3*8-7(9)6-4-2-1-3-5-6;1-6-4-2-3-5-6;/h3*1-5H,(H,8,9);2,4H,3H2,1H3;/q;;;-1;.
What are the key properties of benzoic acid;2-methylcyclopenta-1,3-diene;titanium?
benzoic acid;2-methylcyclopenta-1,3-diene;titanium has a molecular weight of 493.36 g/mol, XLogP of 5.85, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-methylcyclopenta-1,3-diene;titanium is sourced from PubChem (CID 18780892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).