[acetyl(hex-5-en-2-yl)amino] benzoate

C15H19NO3 — CID 100963835

IUPAC[acetyl(hex-5-en-2-yl)amino] benzoate
SMILESC=CCCC(C)N(OC(=O)c1ccccc1)C(C)=O
InChIInChI=1S/C15H19NO3/c1-4-5-9-12(2)16(13(3)17)19-15(18)14-10-7-6-8-11-14/h4,6-8,10-12H,1,5,9H2,2-3H3
InChIKeyCIGZETBYJMGWQB-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.96
Rot. Bonds5

About [acetyl(hex-5-en-2-yl)amino] benzoate

[acetyl(hex-5-en-2-yl)amino] benzoate (PubChem CID 100963835) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is [acetyl(hex-5-en-2-yl)amino] benzoate.

Molecular Properties

Compound Name[acetyl(hex-5-en-2-yl)amino] benzoate
PubChem CID100963835
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name[acetyl(hex-5-en-2-yl)amino] benzoate
SMILESC=CCCC(C)N(OC(=O)c1ccccc1)C(C)=O
InChIInChI=1S/C15H19NO3/c1-4-5-9-12(2)16(13(3)17)19-15(18)14-10-7-6-8-11-14/h4,6-8,10-12H,1,5,9H2,2-3H3
InChIKeyCIGZETBYJMGWQB-UHFFFAOYSA-N
XLogP2.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[bis(prop-2-enyl)amino] benzoate
CID 11715496
N-(1-oxo-1-phenylpropan-2-yl)-N-prop-2-enylacetamide
CID 84571475
benzoyl benzenecarboperoxoate;prop-1-ene
CID 163525367
[(3R)-3-methoxycarbonyl-2-methylidenehept-6-enyl] benzoate
CID 129412101
2-chloro-1-phenylhex-5-en-1-one
CID 23321167
[acetyl(butyl)amino] benzoate
CID 152981173
1-bromoundec-10-enyl benzoate
CID 169432361
(4-acetyl-3-ethenyl-5-oxohexyl) benzoate
CID 146161648
[butyl(propan-2-yl)amino] benzoate
CID 163908227
benzyl 2-methylhex-5-enoate
CID 14713099
[(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate
CID 134930488
tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate
CID 58911908

Frequently Asked Questions

What is the IUPAC name of [acetyl(hex-5-en-2-yl)amino] benzoate?
The IUPAC name of [acetyl(hex-5-en-2-yl)amino] benzoate (CID 100963835) is [acetyl(hex-5-en-2-yl)amino] benzoate.
What is the SMILES notation for [acetyl(hex-5-en-2-yl)amino] benzoate?
The canonical SMILES for [acetyl(hex-5-en-2-yl)amino] benzoate is C=CCCC(C)N(OC(=O)c1ccccc1)C(C)=O.
What is the InChIKey of [acetyl(hex-5-en-2-yl)amino] benzoate?
The InChIKey is CIGZETBYJMGWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-5-9-12(2)16(13(3)17)19-15(18)14-10-7-6-8-11-14/h4,6-8,10-12H,1,5,9H2,2-3H3.
What are the key properties of [acetyl(hex-5-en-2-yl)amino] benzoate?
[acetyl(hex-5-en-2-yl)amino] benzoate has a molecular weight of 261.32 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyl(hex-5-en-2-yl)amino] benzoate is sourced from PubChem (CID 100963835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).