heptyl (Z)-4-amino-4-oxobut-2-enoate

C11H19NO3 — CID 139644348

IUPACheptyl (Z)-4-amino-4-oxobut-2-enoate
SMILESCCCCCCCOC(=O)/C=C\C(N)=O
InChIInChI=1S/C11H19NO3/c1-2-3-4-5-6-9-15-11(14)8-7-10(12)13/h7-8H,2-6,9H2,1H3,(H2,12,13)/b8-7-
InChIKeyPMBSBTWBJBUUGJ-FPLPWBNLSA-N
MW213.28 g/mol
LogP1.54
Rot. Bonds8

About heptyl (Z)-4-amino-4-oxobut-2-enoate

heptyl (Z)-4-amino-4-oxobut-2-enoate (PubChem CID 139644348) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is heptyl (Z)-4-amino-4-oxobut-2-enoate.

Molecular Properties

Compound Nameheptyl (Z)-4-amino-4-oxobut-2-enoate
PubChem CID139644348
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameheptyl (Z)-4-amino-4-oxobut-2-enoate
SMILESCCCCCCCOC(=O)/C=C\C(N)=O
InChIInChI=1S/C11H19NO3/c1-2-3-4-5-6-9-15-11(14)8-7-10(12)13/h7-8H,2-6,9H2,1H3,(H2,12,13)/b8-7-
InChIKeyPMBSBTWBJBUUGJ-FPLPWBNLSA-N
XLogP1.54
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.54
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

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
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
CID 87328698
CID 87328698
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
diheptyl but-2-enedioate;ethene
CID 173308008
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
dodecyl (E)-but-2-enoate
CID 5462914

Frequently Asked Questions

What is the IUPAC name of heptyl (Z)-4-amino-4-oxobut-2-enoate?
The IUPAC name of heptyl (Z)-4-amino-4-oxobut-2-enoate (CID 139644348) is heptyl (Z)-4-amino-4-oxobut-2-enoate.
What is the SMILES notation for heptyl (Z)-4-amino-4-oxobut-2-enoate?
The canonical SMILES for heptyl (Z)-4-amino-4-oxobut-2-enoate is CCCCCCCOC(=O)/C=C\C(N)=O.
What is the InChIKey of heptyl (Z)-4-amino-4-oxobut-2-enoate?
The InChIKey is PMBSBTWBJBUUGJ-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H19NO3/c1-2-3-4-5-6-9-15-11(14)8-7-10(12)13/h7-8H,2-6,9H2,1H3,(H2,12,13)/b8-7-.
What are the key properties of heptyl (Z)-4-amino-4-oxobut-2-enoate?
heptyl (Z)-4-amino-4-oxobut-2-enoate has a molecular weight of 213.28 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl (Z)-4-amino-4-oxobut-2-enoate is sourced from PubChem (CID 139644348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).