sodium 2-hydroxy-4-(octoxycarbonylamino)benzoate

C16H22NNaO5 — CID 139688580

IUPACsodium 2-hydroxy-4-(octoxycarbonylamino)benzoate
SMILESCCCCCCCCOC(=O)Nc1ccc(C(=O)[O-])c(O)c1.[Na+]
InChIInChI=1S/C16H23NO5.Na/c1-2-3-4-5-6-7-10-22-16(21)17-12-8-9-13(15(19)20)14(18)11-12;/h8-9,11,18H,2-7,10H2,1H3,(H,17,21)(H,19,20);/q;+1/p-1
InChIKeyCGFWGZWTELITSM-UHFFFAOYSA-M
MW331.34 g/mol
LogP-0.33
Rot. Bonds9

About sodium 2-hydroxy-4-(octoxycarbonylamino)benzoate

sodium 2-hydroxy-4-(octoxycarbonylamino)benzoate (PubChem CID 139688580) has the molecular formula C16H22NNaO5 and a molecular weight of 331.34 g/mol. Its IUPAC name is sodium 2-hydroxy-4-(octoxycarbonylamino)benzoate.

Molecular Properties

Compound Namesodium 2-hydroxy-4-(octoxycarbonylamino)benzoate
PubChem CID139688580
Molecular FormulaC16H22NNaO5
Molecular Weight331.34 g/mol
Exact Mass331.14
IUPAC Namesodium 2-hydroxy-4-(octoxycarbonylamino)benzoate
SMILESCCCCCCCCOC(=O)Nc1ccc(C(=O)[O-])c(O)c1.[Na+]
InChIInChI=1S/C16H23NO5.Na/c1-2-3-4-5-6-7-10-22-16(21)17-12-8-9-13(15(19)20)14(18)11-12;/h8-9,11,18H,2-7,10H2,1H3,(H,17,21)(H,19,20);/q;+1/p-1
InChIKeyCGFWGZWTELITSM-UHFFFAOYSA-M
XLogP-0.33
TPSA98.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octyl N-(3,4,5-trihydroxyphenyl)carbamate
CID 11044693
5-(dodecoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000995
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
undecyl N-(4-phenyldiazenylphenyl)carbamate
CID 523158
methyl 2-hydroxy-4-(propoxycarbonylamino)benzoate
CID 139715221
octyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 54463320
methyl 4-(decoxycarbonylamino)-2-decoxycarbonyloxybenzoate
CID 139740990
dodecyl N-phenylcarbamate
CID 521818
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
4-(pentoxycarbonylamino)-2-pentoxycarbonyloxybenzoic acid
CID 139741099

Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxy-4-(octoxycarbonylamino)benzoate?
The IUPAC name of sodium 2-hydroxy-4-(octoxycarbonylamino)benzoate (CID 139688580) is sodium 2-hydroxy-4-(octoxycarbonylamino)benzoate.
What is the SMILES notation for sodium 2-hydroxy-4-(octoxycarbonylamino)benzoate?
The canonical SMILES for sodium 2-hydroxy-4-(octoxycarbonylamino)benzoate is CCCCCCCCOC(=O)Nc1ccc(C(=O)[O-])c(O)c1.[Na+].
What is the InChIKey of sodium 2-hydroxy-4-(octoxycarbonylamino)benzoate?
The InChIKey is CGFWGZWTELITSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H23NO5.Na/c1-2-3-4-5-6-7-10-22-16(21)17-12-8-9-13(15(19)20)14(18)11-12;/h8-9,11,18H,2-7,10H2,1H3,(H,17,21)(H,19,20);/q;+1/p-1.
What are the key properties of sodium 2-hydroxy-4-(octoxycarbonylamino)benzoate?
sodium 2-hydroxy-4-(octoxycarbonylamino)benzoate has a molecular weight of 331.34 g/mol, XLogP of -0.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-4-(octoxycarbonylamino)benzoate is sourced from PubChem (CID 139688580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).