sodium 2-benzyl-6-methyl-4-oxoheptanoate

C15H19NaO3 — CID 152966532

IUPACsodium 2-benzyl-6-methyl-4-oxoheptanoate
SMILESCC(C)CC(=O)CC(Cc1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C15H20O3.Na/c1-11(2)8-14(16)10-13(15(17)18)9-12-6-4-3-5-7-12;/h3-7,11,13H,8-10H2,1-2H3,(H,17,18);/q;+1/p-1
InChIKeyURPWXZHYFAYAIG-UHFFFAOYSA-M
MW270.30 g/mol
LogP-1.40
Rot. Bonds7

About sodium 2-benzyl-6-methyl-4-oxoheptanoate

sodium 2-benzyl-6-methyl-4-oxoheptanoate (PubChem CID 152966532) has the molecular formula C15H19NaO3 and a molecular weight of 270.30 g/mol. Its IUPAC name is sodium 2-benzyl-6-methyl-4-oxoheptanoate.

Molecular Properties

Compound Namesodium 2-benzyl-6-methyl-4-oxoheptanoate
PubChem CID152966532
Molecular FormulaC15H19NaO3
Molecular Weight270.30 g/mol
Exact Mass270.12
IUPAC Namesodium 2-benzyl-6-methyl-4-oxoheptanoate
SMILESCC(C)CC(=O)CC(Cc1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C15H20O3.Na/c1-11(2)8-14(16)10-13(15(17)18)9-12-6-4-3-5-7-12;/h3-7,11,13H,8-10H2,1-2H3,(H,17,18);/q;+1/p-1
InChIKeyURPWXZHYFAYAIG-UHFFFAOYSA-M
XLogP-1.40
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 5-1.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-7-methyloctane-2,5-dione
CID 102193743
2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde
CID 21117113
disodium;2-benzylpropanedioate
CID 141289309
2-benzyl-4-methylpentanoic acid
CID 15416243
sodium 4-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-2-benzyl-4-oxobutanoate
CID 23668835
disodium;2-[(3-methylphenyl)methyl]butanedioate
CID 168862255
sodium 4-[4-(acetamidomethyl)anilino]-2-benzyl-4-oxobutanoate
CID 166273938
2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
CID 174883238
(2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate
CID 29061373
(2R)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate
CID 29061370
(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoate
CID 7787033
3-benzylhexane-2,5-dione
CID 58379257

Frequently Asked Questions

What is the IUPAC name of sodium 2-benzyl-6-methyl-4-oxoheptanoate?
The IUPAC name of sodium 2-benzyl-6-methyl-4-oxoheptanoate (CID 152966532) is sodium 2-benzyl-6-methyl-4-oxoheptanoate.
What is the SMILES notation for sodium 2-benzyl-6-methyl-4-oxoheptanoate?
The canonical SMILES for sodium 2-benzyl-6-methyl-4-oxoheptanoate is CC(C)CC(=O)CC(Cc1ccccc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-benzyl-6-methyl-4-oxoheptanoate?
The InChIKey is URPWXZHYFAYAIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20O3.Na/c1-11(2)8-14(16)10-13(15(17)18)9-12-6-4-3-5-7-12;/h3-7,11,13H,8-10H2,1-2H3,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 2-benzyl-6-methyl-4-oxoheptanoate?
sodium 2-benzyl-6-methyl-4-oxoheptanoate has a molecular weight of 270.30 g/mol, XLogP of -1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-benzyl-6-methyl-4-oxoheptanoate is sourced from PubChem (CID 152966532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).