(Z)-4-(butylamino)-4-oxobut-2-enoate;butylazanium

C12H24N2O3 — CID 155723677

IUPAC(Z)-4-(butylamino)-4-oxobut-2-enoate;butylazanium
SMILESCCCCNC(=O)/C=C\C(=O)[O-].CCCC[NH3+]
InChIInChI=1S/C8H13NO3.C4H11N/c1-2-3-6-9-7(10)4-5-8(11)12;1-2-3-4-5/h4-5H,2-3,6H2,1H3,(H,9,10)(H,11,12);2-5H2,1H3/b5-4-;
InChIKeyMEKXFYQZXJPVRP-MKWAYWHRSA-N
MW244.33 g/mol
LogP-0.76
Rot. Bonds7

About (Z)-4-(butylamino)-4-oxobut-2-enoate;butylazanium

(Z)-4-(butylamino)-4-oxobut-2-enoate;butylazanium (PubChem CID 155723677) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is (Z)-4-(butylamino)-4-oxobut-2-enoate;butylazanium.

Molecular Properties

Compound Name(Z)-4-(butylamino)-4-oxobut-2-enoate;butylazanium
PubChem CID155723677
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name(Z)-4-(butylamino)-4-oxobut-2-enoate;butylazanium
SMILESCCCCNC(=O)/C=C\C(=O)[O-].CCCC[NH3+]
InChIInChI=1S/C8H13NO3.C4H11N/c1-2-3-6-9-7(10)4-5-8(11)12;1-2-3-4-5/h4-5H,2-3,6H2,1H3,(H,9,10)(H,11,12);2-5H2,1H3/b5-4-;
InChIKeyMEKXFYQZXJPVRP-MKWAYWHRSA-N
XLogP-0.76
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
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

(E)-N-butyl-6-chlorohex-2-enamide
CID 154707012
(E)-N-butyldec-2-enamide
CID 160628271
butylazanium;oxalate
CID 19844195
(Z)-N'-decylbut-2-enediamide
CID 87339219
N'-hexylbut-2-enediamide
CID 154301502
(2E,4E)-N,N'-di(tetradecyl)hexa-2,4-dienediamide
CID 101160253
(2Z,4Z)-N,N'-di(tetradecyl)hexa-2,4-dienediamide
CID 102438927
(E)-N-butyl-4-hydroxypent-2-enamide
CID 15354770
(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
CID 174988746
ethyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 139670344
(Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid
CID 86748487
butyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 139670311

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(butylamino)-4-oxobut-2-enoate;butylazanium?
The IUPAC name of (Z)-4-(butylamino)-4-oxobut-2-enoate;butylazanium (CID 155723677) is (Z)-4-(butylamino)-4-oxobut-2-enoate;butylazanium.
What is the SMILES notation for (Z)-4-(butylamino)-4-oxobut-2-enoate;butylazanium?
The canonical SMILES for (Z)-4-(butylamino)-4-oxobut-2-enoate;butylazanium is CCCCNC(=O)/C=C\C(=O)[O-].CCCC[NH3+].
What is the InChIKey of (Z)-4-(butylamino)-4-oxobut-2-enoate;butylazanium?
The InChIKey is MEKXFYQZXJPVRP-MKWAYWHRSA-N. The full InChI is InChI=1S/C8H13NO3.C4H11N/c1-2-3-6-9-7(10)4-5-8(11)12;1-2-3-4-5/h4-5H,2-3,6H2,1H3,(H,9,10)(H,11,12);2-5H2,1H3/b5-4-;.
What are the key properties of (Z)-4-(butylamino)-4-oxobut-2-enoate;butylazanium?
(Z)-4-(butylamino)-4-oxobut-2-enoate;butylazanium has a molecular weight of 244.33 g/mol, XLogP of -0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(butylamino)-4-oxobut-2-enoate;butylazanium is sourced from PubChem (CID 155723677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).