(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid

C12H21NO3 — CID 6913277

IUPAC(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid
SMILESCCCCC(CC)CNC(=O)/C=C\C(=O)O
InChIInChI=1S/C12H21NO3/c1-3-5-6-10(4-2)9-13-11(14)7-8-12(15)16/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)(H,15,16)/b8-7-
InChIKeyGKRPTTYZZLGANE-FPLPWBNLSA-N
MW227.30 g/mol
LogP1.96
Rot. Bonds8

About (Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid

(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid (PubChem CID 6913277) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid
PubChem CID6913277
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid
SMILESCCCCC(CC)CNC(=O)/C=C\C(=O)O
InChIInChI=1S/C12H21NO3/c1-3-5-6-10(4-2)9-13-11(14)7-8-12(15)16/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)(H,15,16)/b8-7-
InChIKeyGKRPTTYZZLGANE-FPLPWBNLSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid (CID 6913277) is (Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid is CCCCC(CC)CNC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid?
The InChIKey is GKRPTTYZZLGANE-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-5-6-10(4-2)9-13-11(14)7-8-12(15)16/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)(H,15,16)/b8-7-.
What are the key properties of (Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid?
(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 6913277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).