CID 58473332

C11H25O3Ti — CID 58473332

IUPAC—
SMILESCCOC(O)[CH]C(O)C(C)(C)C.[CH3-].[CH3-].[Ti+2]
InChIInChI=1S/C9H19O3.2CH3.Ti/c1-5-12-8(11)6-7(10)9(2,3)4;;;/h6-8,10-11H,5H2,1-4H3;2*1H3;/q;2*-1;+2
InChIKeyOIHIKIZWARZCAH-UHFFFAOYSA-N
MW253.18 g/mol
LogP1.85
Rot. Bonds4

About CID 58473332

CID 58473332 (PubChem CID 58473332) has the molecular formula C11H25O3Ti and a molecular weight of 253.18 g/mol.

Molecular Properties

Compound NameCID 58473332
PubChem CID58473332
Molecular FormulaC11H25O3Ti
Molecular Weight253.18 g/mol
Exact Mass253.13
IUPAC Name—
SMILESCCOC(O)[CH]C(O)C(C)(C)C.[CH3-].[CH3-].[Ti+2]
InChIInChI=1S/C9H19O3.2CH3.Ti/c1-5-12-8(11)6-7(10)9(2,3)4;;;/h6-8,10-11H,5H2,1-4H3;2*1H3;/q;2*-1;+2
InChIKeyOIHIKIZWARZCAH-UHFFFAOYSA-N
XLogP1.85
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58473332?
The IUPAC name of CID 58473332 (CID 58473332) is not available.
What is the SMILES notation for CID 58473332?
The canonical SMILES for CID 58473332 is CCOC(O)[CH]C(O)C(C)(C)C.[CH3-].[CH3-].[Ti+2].
What is the InChIKey of CID 58473332?
The InChIKey is OIHIKIZWARZCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O3.2CH3.Ti/c1-5-12-8(11)6-7(10)9(2,3)4;;;/h6-8,10-11H,5H2,1-4H3;2*1H3;/q;2*-1;+2.
What are the key properties of CID 58473332?
CID 58473332 has a molecular weight of 253.18 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58473332 is sourced from PubChem (CID 58473332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).