2,2-bis(oxidomethyl)propane-1,3-diolate;ethanolate;tetrakis(titanium(4+))

C29H68O16Ti4 — CID 139175048

IUPAC2,2-bis(oxidomethyl)propane-1,3-diolate;ethanolate;tetrakis(titanium(4+))
SMILESCC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].[O-]CC(C[O-])(C[O-])C[O-].[Ti+4].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/C5H8O4.12C2H5O.4Ti/c6-1-5(2-7,3-8)4-9;12*1-2-3;;;;/h1-4H2;12*2H2,1H3;;;;/q-4;12*-1;4*+4
InChIKeyFWKFZZRGIIPUIR-UHFFFAOYSA-N
MW864.31 g/mol
LogP-12.20
Rot. Bonds4

About 2,2-bis(oxidomethyl)propane-1,3-diolate;ethanolate;tetrakis(titanium(4+))

2,2-bis(oxidomethyl)propane-1,3-diolate;ethanolate;tetrakis(titanium(4+)) (PubChem CID 139175048) has the molecular formula C29H68O16Ti4 and a molecular weight of 864.31 g/mol. Its IUPAC name is 2,2-bis(oxidomethyl)propane-1,3-diolate;ethanolate;tetrakis(titanium(4+)).

Molecular Properties

Compound Name2,2-bis(oxidomethyl)propane-1,3-diolate;ethanolate;tetrakis(titanium(4+))
PubChem CID139175048
Molecular FormulaC29H68O16Ti4
Molecular Weight864.31 g/mol
Exact Mass864.24
IUPAC Name2,2-bis(oxidomethyl)propane-1,3-diolate;ethanolate;tetrakis(titanium(4+))
SMILESCC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].[O-]CC(C[O-])(C[O-])C[O-].[Ti+4].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/C5H8O4.12C2H5O.4Ti/c6-1-5(2-7,3-8)4-9;12*1-2-3;;;;/h1-4H2;12*2H2,1H3;;;;/q-4;12*-1;4*+4
InChIKeyFWKFZZRGIIPUIR-UHFFFAOYSA-N
XLogP-12.20
TPSA368.96 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.31
LogP ≤ 5-12.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(oxidomethyl)propane-1,3-diolate;ethanolate;tetrakis(titanium(4+))?
The IUPAC name of 2,2-bis(oxidomethyl)propane-1,3-diolate;ethanolate;tetrakis(titanium(4+)) (CID 139175048) is 2,2-bis(oxidomethyl)propane-1,3-diolate;ethanolate;tetrakis(titanium(4+)).
What is the SMILES notation for 2,2-bis(oxidomethyl)propane-1,3-diolate;ethanolate;tetrakis(titanium(4+))?
The canonical SMILES for 2,2-bis(oxidomethyl)propane-1,3-diolate;ethanolate;tetrakis(titanium(4+)) is CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-].[O-]CC(C[O-])(C[O-])C[O-].[Ti+4].[Ti+4].[Ti+4].[Ti+4].
What is the InChIKey of 2,2-bis(oxidomethyl)propane-1,3-diolate;ethanolate;tetrakis(titanium(4+))?
The InChIKey is FWKFZZRGIIPUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4.12C2H5O.4Ti/c6-1-5(2-7,3-8)4-9;12*1-2-3;;;;/h1-4H2;12*2H2,1H3;;;;/q-4;12*-1;4*+4.
What are the key properties of 2,2-bis(oxidomethyl)propane-1,3-diolate;ethanolate;tetrakis(titanium(4+))?
2,2-bis(oxidomethyl)propane-1,3-diolate;ethanolate;tetrakis(titanium(4+)) has a molecular weight of 864.31 g/mol, XLogP of -12.20, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(oxidomethyl)propane-1,3-diolate;ethanolate;tetrakis(titanium(4+)) is sourced from PubChem (CID 139175048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).