prop-2-ynoic acid;titanium

C3H2O2Ti — CID 18781419

IUPACprop-2-ynoic acid;titanium
SMILESC#CC(=O)O.[Ti]
InChIInChI=1S/C3H2O2.Ti/c1-2-3(4)5;/h1H,(H,4,5);
InChIKeyQCHBGLXLCZWYOE-UHFFFAOYSA-N
MW117.91 g/mol
LogP-0.30
Rot. Bonds

About prop-2-ynoic acid;titanium

prop-2-ynoic acid;titanium (PubChem CID 18781419) has the molecular formula C3H2O2Ti and a molecular weight of 117.91 g/mol. Its IUPAC name is prop-2-ynoic acid;titanium.

Molecular Properties

Compound Nameprop-2-ynoic acid;titanium
PubChem CID18781419
Molecular FormulaC3H2O2Ti
Molecular Weight117.91 g/mol
Exact Mass117.95
IUPAC Nameprop-2-ynoic acid;titanium
SMILESC#CC(=O)O.[Ti]
InChIInChI=1S/C3H2O2.Ti/c1-2-3(4)5;/h1H,(H,4,5);
InChIKeyQCHBGLXLCZWYOE-UHFFFAOYSA-N
XLogP-0.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.91
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methane;prop-2-ynoic acid
CID 173375063
prop-2-ynoic acid;hydrochloride
CID 87260924
iodoethyne;prop-2-ynoic acid
CID 159080639
methylurea;prop-2-ynoic acid
CID 172728216
lithium;deuterio prop-2-ynoate;hydride
CID 174455819
4-bromo-4,4-difluorobut-2-ynoic acid;dibromo(difluoro)methane;prop-2-ynoic acid
CID 157393177
bis(cyclopenta-1,3-diene);bis(prop-2-ynoic acid);titanium(2+)
CID 18781077
potassium but-2-ynedioic acid
CID 18763942
acetylene;carbonic acid
CID 173128960
but-3-ynoic acid;hydrate
CID 141468447
3-ethynylpenta-1,2-dien-4-yn-1-one
CID 101203298
magnesium;but-2-ynedioic acid;hydride
CID 173356014

Frequently Asked Questions

What is the IUPAC name of prop-2-ynoic acid;titanium?
The IUPAC name of prop-2-ynoic acid;titanium (CID 18781419) is prop-2-ynoic acid;titanium.
What is the SMILES notation for prop-2-ynoic acid;titanium?
The canonical SMILES for prop-2-ynoic acid;titanium is C#CC(=O)O.[Ti].
What is the InChIKey of prop-2-ynoic acid;titanium?
The InChIKey is QCHBGLXLCZWYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2O2.Ti/c1-2-3(4)5;/h1H,(H,4,5);.
What are the key properties of prop-2-ynoic acid;titanium?
prop-2-ynoic acid;titanium has a molecular weight of 117.91 g/mol, XLogP of -0.30, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynoic acid;titanium is sourced from PubChem (CID 18781419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).