sodium 8-(6-methyl-2-oxo-1,3-benzoxazol-3-yl)octanoate

C16H20NNaO4 — CID 70523195

IUPACsodium 8-(6-methyl-2-oxo-1,3-benzoxazol-3-yl)octanoate
SMILESCc1ccc2c(c1)oc(=O)n2CCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C16H21NO4.Na/c1-12-8-9-13-14(11-12)21-16(20)17(13)10-6-4-2-3-5-7-15(18)19;/h8-9,11H,2-7,10H2,1H3,(H,18,19);/q;+1/p-1
InChIKeySAIIKJDBIAQQNE-UHFFFAOYSA-M
MW313.33 g/mol
LogP-1.00
Rot. Bonds8

About sodium 8-(6-methyl-2-oxo-1,3-benzoxazol-3-yl)octanoate

sodium 8-(6-methyl-2-oxo-1,3-benzoxazol-3-yl)octanoate (PubChem CID 70523195) has the molecular formula C16H20NNaO4 and a molecular weight of 313.33 g/mol. Its IUPAC name is sodium 8-(6-methyl-2-oxo-1,3-benzoxazol-3-yl)octanoate.

Molecular Properties

Compound Namesodium 8-(6-methyl-2-oxo-1,3-benzoxazol-3-yl)octanoate
PubChem CID70523195
Molecular FormulaC16H20NNaO4
Molecular Weight313.33 g/mol
Exact Mass313.13
IUPAC Namesodium 8-(6-methyl-2-oxo-1,3-benzoxazol-3-yl)octanoate
SMILESCc1ccc2c(c1)oc(=O)n2CCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C16H21NO4.Na/c1-12-8-9-13-14(11-12)21-16(20)17(13)10-6-4-2-3-5-7-15(18)19;/h8-9,11H,2-7,10H2,1H3,(H,18,19);/q;+1/p-1
InChIKeySAIIKJDBIAQQNE-UHFFFAOYSA-M
XLogP-1.00
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxypropyl)-6-methyl-1,3-benzoxazol-2-one
CID 82344647
3-(2-aminoethyl)-6-methyl-1,3-benzoxazol-2-one
CID 54013052
N-(2-aminoethyl)-3-(6-methyl-2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 82344653
2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 2145483
3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062882
6-methyl-3-prop-2-enyl-1,3-benzoxazol-2-one
CID 73054095
6-amino-3-(5-hydroxypentyl)-1,3-benzoxazol-2-one
CID 55053294
3-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 39566728
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 7131706
3-acetyl-6-methyl-1,3-benzoxazol-2-one
CID 59461762
1-(4-methylphenyl)-3-(2-oxo-3-propyl-1,3-benzoxazol-6-yl)urea
CID 50744018
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 18162823

Frequently Asked Questions

What is the IUPAC name of sodium 8-(6-methyl-2-oxo-1,3-benzoxazol-3-yl)octanoate?
The IUPAC name of sodium 8-(6-methyl-2-oxo-1,3-benzoxazol-3-yl)octanoate (CID 70523195) is sodium 8-(6-methyl-2-oxo-1,3-benzoxazol-3-yl)octanoate.
What is the SMILES notation for sodium 8-(6-methyl-2-oxo-1,3-benzoxazol-3-yl)octanoate?
The canonical SMILES for sodium 8-(6-methyl-2-oxo-1,3-benzoxazol-3-yl)octanoate is Cc1ccc2c(c1)oc(=O)n2CCCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 8-(6-methyl-2-oxo-1,3-benzoxazol-3-yl)octanoate?
The InChIKey is SAIIKJDBIAQQNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21NO4.Na/c1-12-8-9-13-14(11-12)21-16(20)17(13)10-6-4-2-3-5-7-15(18)19;/h8-9,11H,2-7,10H2,1H3,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 8-(6-methyl-2-oxo-1,3-benzoxazol-3-yl)octanoate?
sodium 8-(6-methyl-2-oxo-1,3-benzoxazol-3-yl)octanoate has a molecular weight of 313.33 g/mol, XLogP of -1.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-(6-methyl-2-oxo-1,3-benzoxazol-3-yl)octanoate is sourced from PubChem (CID 70523195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).