hexyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate

C17H23NO3 — CID 139644323

IUPAChexyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate
SMILESCCCCCCOC(=O)/C=C\C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C17H23NO3/c1-3-4-5-6-13-21-17(20)12-11-16(19)18-15-9-7-14(2)8-10-15/h7-12H,3-6,13H2,1-2H3,(H,18,19)/b12-11-
InChIKeyDXPJCBDAAZDJMX-QXMHVHEDSA-N
MW289.38 g/mol
LogP3.61
Rot. Bonds8

About hexyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate

hexyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate (PubChem CID 139644323) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is hexyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namehexyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate
PubChem CID139644323
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namehexyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate
SMILESCCCCCCOC(=O)/C=C\C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C17H23NO3/c1-3-4-5-6-13-21-17(20)12-11-16(19)18-15-9-7-14(2)8-10-15/h7-12H,3-6,13H2,1-2H3,(H,18,19)/b12-11-
InChIKeyDXPJCBDAAZDJMX-QXMHVHEDSA-N
XLogP3.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.61
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

octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate
CID 91713083
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
N-(4-hexoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 4939379
butyl (Z)-4-oxo-5-[4-[[(Z)-4-oxopent-2-enoyl]amino]phenyl]pent-2-enoate
CID 161229544
hexyl (Z)-4-(methylamino)-4-oxobut-2-enoate
CID 139644335
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
CID 87328698
CID 87328698

Frequently Asked Questions

What is the IUPAC name of hexyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate?
The IUPAC name of hexyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate (CID 139644323) is hexyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate.
What is the SMILES notation for hexyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate?
The canonical SMILES for hexyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate is CCCCCCOC(=O)/C=C\C(=O)Nc1ccc(C)cc1.
What is the InChIKey of hexyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate?
The InChIKey is DXPJCBDAAZDJMX-QXMHVHEDSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-4-5-6-13-21-17(20)12-11-16(19)18-15-9-7-14(2)8-10-15/h7-12H,3-6,13H2,1-2H3,(H,18,19)/b12-11-.
What are the key properties of hexyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate?
hexyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate has a molecular weight of 289.38 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (Z)-4-(4-methylanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 139644323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).