2-(butoxycarbonylamino)-6-butylbenzoic acid

C16H23NO4 — CID 19845684

IUPAC2-(butoxycarbonylamino)-6-butylbenzoic acid
SMILESCCCCOC(=O)Nc1cccc(CCCC)c1C(=O)O
InChIInChI=1S/C16H23NO4/c1-3-5-8-12-9-7-10-13(14(12)15(18)19)17-16(20)21-11-6-4-2/h7,9-10H,3-6,8,11H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyOOXMWFAYBBZPCW-UHFFFAOYSA-N
MW293.36 g/mol
LogP4.08
Rot. Bonds8

About 2-(butoxycarbonylamino)-6-butylbenzoic acid

2-(butoxycarbonylamino)-6-butylbenzoic acid (PubChem CID 19845684) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-(butoxycarbonylamino)-6-butylbenzoic acid.

Molecular Properties

Compound Name2-(butoxycarbonylamino)-6-butylbenzoic acid
PubChem CID19845684
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-(butoxycarbonylamino)-6-butylbenzoic acid
SMILESCCCCOC(=O)Nc1cccc(CCCC)c1C(=O)O
InChIInChI=1S/C16H23NO4/c1-3-5-8-12-9-7-10-13(14(12)15(18)19)17-16(20)21-11-6-4-2/h7,9-10H,3-6,8,11H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyOOXMWFAYBBZPCW-UHFFFAOYSA-N
XLogP4.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(butoxycarbonylamino)-6-propylbenzoic acid
CID 19845692
2-ethyl-6-(propoxycarbonylamino)benzoic acid
CID 19845860
2-pentyl-6-(phenylmethoxycarbonylamino)benzoic acid
CID 19845780
3-[2-(butoxycarbonylamino)phenyl]propanoic acid
CID 70037125
butyl N-(2,6-diethylphenyl)carbamate
CID 19174090
butyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 141353878
pentyl N-(2,3-dimethylphenyl)carbamate
CID 67224128
3-(decoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000845
methyl 2-(hexadecoxycarbonylamino)-6-hydroxybenzoate
CID 139715263
methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate
CID 108745812
3-butylphthalic acid;hydrate
CID 174841186
2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172

Frequently Asked Questions

What is the IUPAC name of 2-(butoxycarbonylamino)-6-butylbenzoic acid?
The IUPAC name of 2-(butoxycarbonylamino)-6-butylbenzoic acid (CID 19845684) is 2-(butoxycarbonylamino)-6-butylbenzoic acid.
What is the SMILES notation for 2-(butoxycarbonylamino)-6-butylbenzoic acid?
The canonical SMILES for 2-(butoxycarbonylamino)-6-butylbenzoic acid is CCCCOC(=O)Nc1cccc(CCCC)c1C(=O)O.
What is the InChIKey of 2-(butoxycarbonylamino)-6-butylbenzoic acid?
The InChIKey is OOXMWFAYBBZPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-5-8-12-9-7-10-13(14(12)15(18)19)17-16(20)21-11-6-4-2/h7,9-10H,3-6,8,11H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 2-(butoxycarbonylamino)-6-butylbenzoic acid?
2-(butoxycarbonylamino)-6-butylbenzoic acid has a molecular weight of 293.36 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxycarbonylamino)-6-butylbenzoic acid is sourced from PubChem (CID 19845684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).