5-[(2-prop-2-enoxybenzoyl)amino]hexanoic acid

C16H21NO4 — CID 82845336

IUPAC5-[(2-prop-2-enoxybenzoyl)amino]hexanoic acid
SMILESC=CCOc1ccccc1C(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C16H21NO4/c1-3-11-21-14-9-5-4-8-13(14)16(20)17-12(2)7-6-10-15(18)19/h3-5,8-9,12H,1,6-7,10-11H2,2H3,(H,17,20)(H,18,19)
InChIKeyFYERXJUMTUVWKG-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.62
Rot. Bonds9

About 5-[(2-prop-2-enoxybenzoyl)amino]hexanoic acid

5-[(2-prop-2-enoxybenzoyl)amino]hexanoic acid (PubChem CID 82845336) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-[(2-prop-2-enoxybenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name5-[(2-prop-2-enoxybenzoyl)amino]hexanoic acid
PubChem CID82845336
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name5-[(2-prop-2-enoxybenzoyl)amino]hexanoic acid
SMILESC=CCOc1ccccc1C(=O)NC(C)CCCC(=O)O
InChIInChI=1S/C16H21NO4/c1-3-11-21-14-9-5-4-8-13(14)16(20)17-12(2)7-6-10-15(18)19/h3-5,8-9,12H,1,6-7,10-11H2,2H3,(H,17,20)(H,18,19)
InChIKeyFYERXJUMTUVWKG-UHFFFAOYSA-N
XLogP2.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxybutan-2-yl)-2-prop-2-enoxybenzamide
CID 113278524
(2S)-3-methyl-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid
CID 61172917
(2S)-2-[(2-prop-2-enoxybenzoyl)amino]pentanoic acid
CID 107564143
5-[(2-fluorobenzoyl)amino]hexanoic acid
CID 82855274
N-(1-hydroxypentan-3-yl)-2-prop-2-enoxybenzamide
CID 115767251
N-[(2S)-1-(3-phenylpent-4-enoylamino)propan-2-yl]-2-prop-2-enoxybenzamide
CID 167755068
N'-(2-propan-2-yloxybenzoyl)-2-prop-2-enoxybenzohydrazide
CID 17045713
5-[(2-tert-butylbenzoyl)amino]hexanoic acid
CID 82845775
4-[methyl-(2-prop-2-enoxybenzoyl)amino]butanoic acid
CID 43360054
N-[(2R)-2-(ethylamino)propyl]-2-prop-2-enoxybenzamide
CID 120651699
N'-hexanoyl-2-prop-2-enoxybenzohydrazide
CID 4953986
2-ethoxy-N-[(2R)-pentan-2-yl]benzamide
CID 1234495

Frequently Asked Questions

What is the IUPAC name of 5-[(2-prop-2-enoxybenzoyl)amino]hexanoic acid?
The IUPAC name of 5-[(2-prop-2-enoxybenzoyl)amino]hexanoic acid (CID 82845336) is 5-[(2-prop-2-enoxybenzoyl)amino]hexanoic acid.
What is the SMILES notation for 5-[(2-prop-2-enoxybenzoyl)amino]hexanoic acid?
The canonical SMILES for 5-[(2-prop-2-enoxybenzoyl)amino]hexanoic acid is C=CCOc1ccccc1C(=O)NC(C)CCCC(=O)O.
What is the InChIKey of 5-[(2-prop-2-enoxybenzoyl)amino]hexanoic acid?
The InChIKey is FYERXJUMTUVWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-11-21-14-9-5-4-8-13(14)16(20)17-12(2)7-6-10-15(18)19/h3-5,8-9,12H,1,6-7,10-11H2,2H3,(H,17,20)(H,18,19).
What are the key properties of 5-[(2-prop-2-enoxybenzoyl)amino]hexanoic acid?
5-[(2-prop-2-enoxybenzoyl)amino]hexanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-prop-2-enoxybenzoyl)amino]hexanoic acid is sourced from PubChem (CID 82845336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).