lithium;6-hydroxy-6-oxohexanoate;prop-2-enamide

C9H14LiNO5 — CID 175027338

IUPAClithium;6-hydroxy-6-oxohexanoate;prop-2-enamide
SMILESC=CC(N)=O.O=C([O-])CCCCC(=O)O.[Li+]
InChIInChI=1S/C6H10O4.C3H5NO.Li/c7-5(8)3-1-2-4-6(9)10;1-2-3(4)5;/h1-4H2,(H,7,8)(H,9,10);2H,1H2,(H2,4,5);/q;;+1/p-1
InChIKeyDNFPMMLIMIWFRG-UHFFFAOYSA-M
MW223.15 g/mol
LogP-3.96
Rot. Bonds6

About lithium;6-hydroxy-6-oxohexanoate;prop-2-enamide

lithium;6-hydroxy-6-oxohexanoate;prop-2-enamide (PubChem CID 175027338) has the molecular formula C9H14LiNO5 and a molecular weight of 223.15 g/mol. Its IUPAC name is lithium;6-hydroxy-6-oxohexanoate;prop-2-enamide.

Molecular Properties

Compound Namelithium;6-hydroxy-6-oxohexanoate;prop-2-enamide
PubChem CID175027338
Molecular FormulaC9H14LiNO5
Molecular Weight223.15 g/mol
Exact Mass223.10
IUPAC Namelithium;6-hydroxy-6-oxohexanoate;prop-2-enamide
SMILESC=CC(N)=O.O=C([O-])CCCCC(=O)O.[Li+]
InChIInChI=1S/C6H10O4.C3H5NO.Li/c7-5(8)3-1-2-4-6(9)10;1-2-3(4)5;/h1-4H2,(H,7,8)(H,9,10);2H,1H2,(H2,4,5);/q;;+1/p-1
InChIKeyDNFPMMLIMIWFRG-UHFFFAOYSA-M
XLogP-3.96
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 5-3.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium;butanedioic acid;6-hydroxy-6-oxohexanoate
CID 175049997
hexanedioate;hexanedioic acid
CID 90469810
diazanium;hexanedioate;hexanedioic acid
CID 159515789
7-hydroxy-7-oxoheptanoate
CID 5459958
calcium;decanedioate;prop-2-enoic acid
CID 157321777
disodium;butanedioic acid;hexanedioate
CID 163708561
decanedioic acid;prop-2-enoic acid
CID 87433899
lithium;hexanedioate;hydron
CID 87066964
dipotassium;4-hydroxy-4-oxobutanoate;5-hydroxy-5-oxopentanoate
CID 158109252
5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate
CID 177410740
lithium dec-9-enoate
CID 23716774
potassium;hexanoate;hexanoic acid
CID 175726310

Frequently Asked Questions

What is the IUPAC name of lithium;6-hydroxy-6-oxohexanoate;prop-2-enamide?
The IUPAC name of lithium;6-hydroxy-6-oxohexanoate;prop-2-enamide (CID 175027338) is lithium;6-hydroxy-6-oxohexanoate;prop-2-enamide.
What is the SMILES notation for lithium;6-hydroxy-6-oxohexanoate;prop-2-enamide?
The canonical SMILES for lithium;6-hydroxy-6-oxohexanoate;prop-2-enamide is C=CC(N)=O.O=C([O-])CCCCC(=O)O.[Li+].
What is the InChIKey of lithium;6-hydroxy-6-oxohexanoate;prop-2-enamide?
The InChIKey is DNFPMMLIMIWFRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O4.C3H5NO.Li/c7-5(8)3-1-2-4-6(9)10;1-2-3(4)5;/h1-4H2,(H,7,8)(H,9,10);2H,1H2,(H2,4,5);/q;;+1/p-1.
What are the key properties of lithium;6-hydroxy-6-oxohexanoate;prop-2-enamide?
lithium;6-hydroxy-6-oxohexanoate;prop-2-enamide has a molecular weight of 223.15 g/mol, XLogP of -3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;6-hydroxy-6-oxohexanoate;prop-2-enamide is sourced from PubChem (CID 175027338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).