lithium;deuterio prop-2-ynoate;hydride

C3H3LiO2 — CID 174455819

IUPAClithium;deuterio prop-2-ynoate;hydride
SMILES[2H]OC(=O)C#C.[H-].[Li+]
InChIInChI=1S/C3H2O2.Li.H/c1-2-3(4)5;;/h1H,(H,4,5);;/q;+1;-1/i/hD
InChIKeyMIJMFPFWUULCNM-DYCDLGHISA-N
MW79.00 g/mol
LogP-3.18
Rot. Bonds

About lithium;deuterio prop-2-ynoate;hydride

lithium;deuterio prop-2-ynoate;hydride (PubChem CID 174455819) has the molecular formula C3H3LiO2 and a molecular weight of 79.00 g/mol. Its IUPAC name is lithium;deuterio prop-2-ynoate;hydride.

Molecular Properties

Compound Namelithium;deuterio prop-2-ynoate;hydride
PubChem CID174455819
Molecular FormulaC3H3LiO2
Molecular Weight79.00 g/mol
Exact Mass79.04
IUPAC Namelithium;deuterio prop-2-ynoate;hydride
SMILES[2H]OC(=O)C#C.[H-].[Li+]
InChIInChI=1S/C3H2O2.Li.H/c1-2-3(4)5;;/h1H,(H,4,5);;/q;+1;-1/i/hD
InChIKeyMIJMFPFWUULCNM-DYCDLGHISA-N
XLogP-3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50079.00
LogP ≤ 5-3.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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;titanium
CID 18781419
prop-2-ynoic acid;hydrochloride
CID 87260924
iodoethyne;prop-2-ynoic acid
CID 159080639
methylurea;prop-2-ynoic acid
CID 172728216
chlorobenzene;prop-2-ynoic acid
CID 158479227
N-trimethylsilylprop-2-ynamide
CID 176853246
4-bromo-4,4-difluorobut-2-ynoic acid;dibromo(difluoro)methane;prop-2-ynoic acid
CID 157393177
3-ethynylpenta-1,2-dien-4-yn-1-one
CID 101203298
bis(cyclopenta-1,3-diene);bis(prop-2-ynoic acid);titanium(2+)
CID 18781077
magnesium;but-2-ynedioic acid;hydride
CID 173356014
ethynyl prop-2-ynoate
CID 57081493

Frequently Asked Questions

What is the IUPAC name of lithium;deuterio prop-2-ynoate;hydride?
The IUPAC name of lithium;deuterio prop-2-ynoate;hydride (CID 174455819) is lithium;deuterio prop-2-ynoate;hydride.
What is the SMILES notation for lithium;deuterio prop-2-ynoate;hydride?
The canonical SMILES for lithium;deuterio prop-2-ynoate;hydride is [2H]OC(=O)C#C.[H-].[Li+].
What is the InChIKey of lithium;deuterio prop-2-ynoate;hydride?
The InChIKey is MIJMFPFWUULCNM-DYCDLGHISA-N. The full InChI is InChI=1S/C3H2O2.Li.H/c1-2-3(4)5;;/h1H,(H,4,5);;/q;+1;-1/i/hD.
What are the key properties of lithium;deuterio prop-2-ynoate;hydride?
lithium;deuterio prop-2-ynoate;hydride has a molecular weight of 79.00 g/mol, XLogP of -3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;deuterio prop-2-ynoate;hydride is sourced from PubChem (CID 174455819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).