pentyl 4-(3-methylbut-2-enoylamino)benzoate

C17H23NO3 — CID 19177465

IUPACpentyl 4-(3-methylbut-2-enoylamino)benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)C=C(C)C)cc1
InChIInChI=1S/C17H23NO3/c1-4-5-6-11-21-17(20)14-7-9-15(10-8-14)18-16(19)12-13(2)3/h7-10,12H,4-6,11H2,1-3H3,(H,18,19)
InChIKeyAOSYJWXWEAUKRZ-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.94
Rot. Bonds7

About pentyl 4-(3-methylbut-2-enoylamino)benzoate

pentyl 4-(3-methylbut-2-enoylamino)benzoate (PubChem CID 19177465) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is pentyl 4-(3-methylbut-2-enoylamino)benzoate.

Molecular Properties

Compound Namepentyl 4-(3-methylbut-2-enoylamino)benzoate
PubChem CID19177465
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namepentyl 4-(3-methylbut-2-enoylamino)benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)C=C(C)C)cc1
InChIInChI=1S/C17H23NO3/c1-4-5-6-11-21-17(20)14-7-9-15(10-8-14)18-16(19)12-13(2)3/h7-10,12H,4-6,11H2,1-3H3,(H,18,19)
InChIKeyAOSYJWXWEAUKRZ-UHFFFAOYSA-N
XLogP3.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propyl 4-(3-methylbut-2-enoylamino)benzoate
CID 19177461
butyl 4-[[(Z)-but-2-enoyl]amino]benzoate
CID 97305674
butyl 4-(but-2-enoylamino)benzoate
CID 73010674
butyl 4-(decanoylamino)benzoate
CID 3404776
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
dimethyl (E)-2-(4-heptoxycarbonylanilino)but-2-enedioate
CID 168567708
butyl 4-(2-methylprop-2-enoylamino)benzoate
CID 46708094
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid
CID 110442715
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
hexyl 4-(pyridine-4-carbonylamino)benzoate
CID 19171743

Frequently Asked Questions

What is the IUPAC name of pentyl 4-(3-methylbut-2-enoylamino)benzoate?
The IUPAC name of pentyl 4-(3-methylbut-2-enoylamino)benzoate (CID 19177465) is pentyl 4-(3-methylbut-2-enoylamino)benzoate.
What is the SMILES notation for pentyl 4-(3-methylbut-2-enoylamino)benzoate?
The canonical SMILES for pentyl 4-(3-methylbut-2-enoylamino)benzoate is CCCCCOC(=O)c1ccc(NC(=O)C=C(C)C)cc1.
What is the InChIKey of pentyl 4-(3-methylbut-2-enoylamino)benzoate?
The InChIKey is AOSYJWXWEAUKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-5-6-11-21-17(20)14-7-9-15(10-8-14)18-16(19)12-13(2)3/h7-10,12H,4-6,11H2,1-3H3,(H,18,19).
What are the key properties of pentyl 4-(3-methylbut-2-enoylamino)benzoate?
pentyl 4-(3-methylbut-2-enoylamino)benzoate has a molecular weight of 289.38 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-(3-methylbut-2-enoylamino)benzoate is sourced from PubChem (CID 19177465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).