lithium 3-phenylprop-2-enoate

C9H7LiO2 — CID 67041801

IUPAClithium 3-phenylprop-2-enoate
SMILESO=C([O-])C=Cc1ccccc1.[Li+]
InChIInChI=1S/C9H8O2.Li/c10-9(11)7-6-8-4-2-1-3-5-8;/h1-7H,(H,10,11);/q;+1/p-1
InChIKeyFWNDSWCYRBXRJB-UHFFFAOYSA-M
MW154.09 g/mol
LogP-2.55
Rot. Bonds2

About lithium 3-phenylprop-2-enoate

lithium 3-phenylprop-2-enoate (PubChem CID 67041801) has the molecular formula C9H7LiO2 and a molecular weight of 154.09 g/mol. Its IUPAC name is lithium 3-phenylprop-2-enoate.

Molecular Properties

Compound Namelithium 3-phenylprop-2-enoate
PubChem CID67041801
Molecular FormulaC9H7LiO2
Molecular Weight154.09 g/mol
Exact Mass154.06
IUPAC Namelithium 3-phenylprop-2-enoate
SMILESO=C([O-])C=Cc1ccccc1.[Li+]
InChIInChI=1S/C9H8O2.Li/c10-9(11)7-6-8-4-2-1-3-5-8;/h1-7H,(H,10,11);/q;+1/p-1
InChIKeyFWNDSWCYRBXRJB-UHFFFAOYSA-M
XLogP-2.55
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.09
LogP ≤ 5-2.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium (Z)-3-phenylprop-2-enoate
CID 23717933
tetrakis(3-phenylprop-2-enoate);tin(4+)
CID 157178082
barium(2+);bis(3-phenylprop-2-enoate)
CID 57371058
europium(2+);bis(3-phenylprop-2-enoate)
CID 173196474
2-hydroxypropanoate;(E)-3-phenylprop-2-enoate
CID 21183403
potassium 2-oxo-4-phenylbut-3-enoate
CID 67784014
(E)-2-oxo-4-phenylbut-3-enoate
CID 6994167
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(Z)-3-phenylprop-2-enoic acid
CID 5372954
potassium;bis(2-benzofuran-1,3-dione);carbanide;methanolate;(E)-3-phenylprop-2-enoate;vanadium
CID 157388324
disodium;4-methylpentanoic acid;bis(3-phenylprop-2-enoate)
CID 174884732
azane;3-phenylprop-2-enoic acid
CID 66894546

Frequently Asked Questions

What is the IUPAC name of lithium 3-phenylprop-2-enoate?
The IUPAC name of lithium 3-phenylprop-2-enoate (CID 67041801) is lithium 3-phenylprop-2-enoate.
What is the SMILES notation for lithium 3-phenylprop-2-enoate?
The canonical SMILES for lithium 3-phenylprop-2-enoate is O=C([O-])C=Cc1ccccc1.[Li+].
What is the InChIKey of lithium 3-phenylprop-2-enoate?
The InChIKey is FWNDSWCYRBXRJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8O2.Li/c10-9(11)7-6-8-4-2-1-3-5-8;/h1-7H,(H,10,11);/q;+1/p-1.
What are the key properties of lithium 3-phenylprop-2-enoate?
lithium 3-phenylprop-2-enoate has a molecular weight of 154.09 g/mol, XLogP of -2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-phenylprop-2-enoate is sourced from PubChem (CID 67041801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).