sodium;2,3-dihydroxypropanoic acid;hydride;1-phenylbutan-2-one

C13H19NaO5 — CID 174800700

IUPACsodium;2,3-dihydroxypropanoic acid;hydride;1-phenylbutan-2-one
SMILESCCC(=O)Cc1ccccc1.O=C(O)C(O)CO.[H-].[Na+]
InChIInChI=1S/C10H12O.C3H6O4.Na.H/c1-2-10(11)8-9-6-4-3-5-7-9;4-1-2(5)3(6)7;;/h3-7H,2,8H2,1H3;2,4-5H,1H2,(H,6,7);;/q;;+1;-1
InChIKeyZBIRXURMHXWTNL-UHFFFAOYSA-N
MW278.28 g/mol
LogP-2.25
Rot. Bonds5

About sodium;2,3-dihydroxypropanoic acid;hydride;1-phenylbutan-2-one

sodium;2,3-dihydroxypropanoic acid;hydride;1-phenylbutan-2-one (PubChem CID 174800700) has the molecular formula C13H19NaO5 and a molecular weight of 278.28 g/mol. Its IUPAC name is sodium;2,3-dihydroxypropanoic acid;hydride;1-phenylbutan-2-one.

Molecular Properties

Compound Namesodium;2,3-dihydroxypropanoic acid;hydride;1-phenylbutan-2-one
PubChem CID174800700
Molecular FormulaC13H19NaO5
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Namesodium;2,3-dihydroxypropanoic acid;hydride;1-phenylbutan-2-one
SMILESCCC(=O)Cc1ccccc1.O=C(O)C(O)CO.[H-].[Na+]
InChIInChI=1S/C10H12O.C3H6O4.Na.H/c1-2-10(11)8-9-6-4-3-5-7-9;4-1-2(5)3(6)7;;/h3-7H,2,8H2,1H3;2,4-5H,1H2,(H,6,7);;/q;;+1;-1
InChIKeyZBIRXURMHXWTNL-UHFFFAOYSA-N
XLogP-2.25
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 5-2.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

sodium;hydride;2-hydroxy-3-phenylpropanoic acid
CID 173185606
1,3-diphenyl(213C)propan-2-one
CID 100945080
chlorobenzene;2,3-dihydroxypropanoic acid
CID 157209951
ethane;1-hydroxy-3-phenylpropan-2-one
CID 91537381
2,3-dihydroxypropanoic acid
CID 175601105
2-methylidenebutylbenzene
CID 10964655
4-(ethylamino)-1-phenylpentan-2-one
CID 116566589
(2R)-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 67010378
tetrakis(2,3-dihydroxypropanoic acid);silane
CID 174191422
alumane;2,3-dihydroxypropanoic acid
CID 173322444
CID 131873477
CID 131873477
CID 156591905
CID 156591905

Frequently Asked Questions

What is the IUPAC name of sodium;2,3-dihydroxypropanoic acid;hydride;1-phenylbutan-2-one?
The IUPAC name of sodium;2,3-dihydroxypropanoic acid;hydride;1-phenylbutan-2-one (CID 174800700) is sodium;2,3-dihydroxypropanoic acid;hydride;1-phenylbutan-2-one.
What is the SMILES notation for sodium;2,3-dihydroxypropanoic acid;hydride;1-phenylbutan-2-one?
The canonical SMILES for sodium;2,3-dihydroxypropanoic acid;hydride;1-phenylbutan-2-one is CCC(=O)Cc1ccccc1.O=C(O)C(O)CO.[H-].[Na+].
What is the InChIKey of sodium;2,3-dihydroxypropanoic acid;hydride;1-phenylbutan-2-one?
The InChIKey is ZBIRXURMHXWTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.C3H6O4.Na.H/c1-2-10(11)8-9-6-4-3-5-7-9;4-1-2(5)3(6)7;;/h3-7H,2,8H2,1H3;2,4-5H,1H2,(H,6,7);;/q;;+1;-1.
What are the key properties of sodium;2,3-dihydroxypropanoic acid;hydride;1-phenylbutan-2-one?
sodium;2,3-dihydroxypropanoic acid;hydride;1-phenylbutan-2-one has a molecular weight of 278.28 g/mol, XLogP of -2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,3-dihydroxypropanoic acid;hydride;1-phenylbutan-2-one is sourced from PubChem (CID 174800700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).