bis(oxolane-2-carboxylate);oxolane-2-carboxylic acid;titanium(3+);chloride

C15H22ClO9Ti — CID 157205388

IUPACbis(oxolane-2-carboxylate);oxolane-2-carboxylic acid;titanium(3+);chloride
SMILESO=C(O)C1CCCO1.O=C([O-])C1CCCO1.O=C([O-])C1CCCO1.[Cl-].[Ti+3]
InChIInChI=1S/3C5H8O3.ClH.Ti/c3*6-5(7)4-2-1-3-8-4;;/h3*4H,1-3H2,(H,6,7);1H;/q;;;;+3/p-3
InChIKeyARHHEGZCOOHXNU-UHFFFAOYSA-K
MW429.65 g/mol
LogP-4.92
Rot. Bonds3

About bis(oxolane-2-carboxylate);oxolane-2-carboxylic acid;titanium(3+);chloride

bis(oxolane-2-carboxylate);oxolane-2-carboxylic acid;titanium(3+);chloride (PubChem CID 157205388) has the molecular formula C15H22ClO9Ti and a molecular weight of 429.65 g/mol. Its IUPAC name is bis(oxolane-2-carboxylate);oxolane-2-carboxylic acid;titanium(3+);chloride.

Molecular Properties

Compound Namebis(oxolane-2-carboxylate);oxolane-2-carboxylic acid;titanium(3+);chloride
PubChem CID157205388
Molecular FormulaC15H22ClO9Ti
Molecular Weight429.65 g/mol
Exact Mass429.04
IUPAC Namebis(oxolane-2-carboxylate);oxolane-2-carboxylic acid;titanium(3+);chloride
SMILESO=C(O)C1CCCO1.O=C([O-])C1CCCO1.O=C([O-])C1CCCO1.[Cl-].[Ti+3]
InChIInChI=1S/3C5H8O3.ClH.Ti/c3*6-5(7)4-2-1-3-8-4;;/h3*4H,1-3H2,(H,6,7);1H;/q;;;;+3/p-3
InChIKeyARHHEGZCOOHXNU-UHFFFAOYSA-K
XLogP-4.92
TPSA145.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.65
LogP ≤ 5-4.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

azanium (2R)-oxolane-2-carboxylate
CID 141340270
oxolane-2-carboxylic acid;silver
CID 160678639
hafnium;bis(oxolane-2-carboxylic acid);tetrahydrochloride
CID 173287990
(2R)-oxolane-2-carbonyl chloride;(2R)-oxolane-2-carboxylic acid
CID 87727117
dichlorocobalt;oxolane-2-carboxylic acid
CID 70626660
hexane;methanol;oxolane-2-carboxylic acid
CID 70354682
2-methylpropane-1,3-diol;oxolane-2-carboxylic acid
CID 159609797
2,3,3-tris(oxolan-2-yl)prop-2-enoic acid
CID 66885031
1-[(2S)-oxolane-2-carbonyl]azetidine-3-carboxylic acid
CID 104855720
cyclopropyl(oxolan-2-yl)methanone
CID 65331065
(3S)-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylic acid
CID 42257273
(2S,6R)-oxane-2,6-dicarboxylic acid
CID 22804348

Frequently Asked Questions

What is the IUPAC name of bis(oxolane-2-carboxylate);oxolane-2-carboxylic acid;titanium(3+);chloride?
The IUPAC name of bis(oxolane-2-carboxylate);oxolane-2-carboxylic acid;titanium(3+);chloride (CID 157205388) is bis(oxolane-2-carboxylate);oxolane-2-carboxylic acid;titanium(3+);chloride.
What is the SMILES notation for bis(oxolane-2-carboxylate);oxolane-2-carboxylic acid;titanium(3+);chloride?
The canonical SMILES for bis(oxolane-2-carboxylate);oxolane-2-carboxylic acid;titanium(3+);chloride is O=C(O)C1CCCO1.O=C([O-])C1CCCO1.O=C([O-])C1CCCO1.[Cl-].[Ti+3].
What is the InChIKey of bis(oxolane-2-carboxylate);oxolane-2-carboxylic acid;titanium(3+);chloride?
The InChIKey is ARHHEGZCOOHXNU-UHFFFAOYSA-K. The full InChI is InChI=1S/3C5H8O3.ClH.Ti/c3*6-5(7)4-2-1-3-8-4;;/h3*4H,1-3H2,(H,6,7);1H;/q;;;;+3/p-3.
What are the key properties of bis(oxolane-2-carboxylate);oxolane-2-carboxylic acid;titanium(3+);chloride?
bis(oxolane-2-carboxylate);oxolane-2-carboxylic acid;titanium(3+);chloride has a molecular weight of 429.65 g/mol, XLogP of -4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxolane-2-carboxylate);oxolane-2-carboxylic acid;titanium(3+);chloride is sourced from PubChem (CID 157205388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).