2-hydroxy-6-(octan-2-yloxycarbonylamino)benzoic acid

C16H23NO5 — CID 19000976

IUPAC2-hydroxy-6-(octan-2-yloxycarbonylamino)benzoic acid
SMILESCCCCCCC(C)OC(=O)Nc1cccc(O)c1C(=O)O
InChIInChI=1S/C16H23NO5/c1-3-4-5-6-8-11(2)22-16(21)17-12-9-7-10-13(18)14(12)15(19)20/h7,9-11,18H,3-6,8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyMXBHITVSFPHXTC-UHFFFAOYSA-N
MW309.36 g/mol
LogP4.00
Rot. Bonds8

About 2-hydroxy-6-(octan-2-yloxycarbonylamino)benzoic acid

2-hydroxy-6-(octan-2-yloxycarbonylamino)benzoic acid (PubChem CID 19000976) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-hydroxy-6-(octan-2-yloxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-6-(octan-2-yloxycarbonylamino)benzoic acid
PubChem CID19000976
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name2-hydroxy-6-(octan-2-yloxycarbonylamino)benzoic acid
SMILESCCCCCCC(C)OC(=O)Nc1cccc(O)c1C(=O)O
InChIInChI=1S/C16H23NO5/c1-3-4-5-6-8-11(2)22-16(21)17-12-9-7-10-13(18)14(12)15(19)20/h7,9-11,18H,3-6,8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyMXBHITVSFPHXTC-UHFFFAOYSA-N
XLogP4.00
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(E)-octadec-11-en-2-yl]oxycarbonylamino]benzoate
CID 69132574
methyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate
CID 139715263
dodecan-2-yl N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbamate
CID 10025826
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
N-heptan-2-yl-2,6-dihydroxybenzamide
CID 103748986
heptadecan-2-yl hydrogen carbonate
CID 87300493
[(2R)-1-piperidin-1-ylpropan-2-yl] N-(2-decoxyphenyl)carbamate
CID 102023040
2-fluoro-6-(heptan-2-ylamino)benzoic acid
CID 79522598
pentadecan-2-yl 3-methylbenzoate
CID 531573
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
1-piperidin-1-ylpropan-2-yl N-(2-hexoxyphenyl)carbamate;hydrochloride
CID 10250309
[(2R)-octan-2-yl] [(1S)-1-phenylethyl] carbonate
CID 10880432

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-(octan-2-yloxycarbonylamino)benzoic acid?
The IUPAC name of 2-hydroxy-6-(octan-2-yloxycarbonylamino)benzoic acid (CID 19000976) is 2-hydroxy-6-(octan-2-yloxycarbonylamino)benzoic acid.
What is the SMILES notation for 2-hydroxy-6-(octan-2-yloxycarbonylamino)benzoic acid?
The canonical SMILES for 2-hydroxy-6-(octan-2-yloxycarbonylamino)benzoic acid is CCCCCCC(C)OC(=O)Nc1cccc(O)c1C(=O)O.
What is the InChIKey of 2-hydroxy-6-(octan-2-yloxycarbonylamino)benzoic acid?
The InChIKey is MXBHITVSFPHXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-3-4-5-6-8-11(2)22-16(21)17-12-9-7-10-13(18)14(12)15(19)20/h7,9-11,18H,3-6,8H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 2-hydroxy-6-(octan-2-yloxycarbonylamino)benzoic acid?
2-hydroxy-6-(octan-2-yloxycarbonylamino)benzoic acid has a molecular weight of 309.36 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-(octan-2-yloxycarbonylamino)benzoic acid is sourced from PubChem (CID 19000976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).