(Z)-4-(2,3-dimethylheptylamino)-4-oxobut-2-enoic acid

C13H23NO3 — CID 89188175

IUPAC(Z)-4-(2,3-dimethylheptylamino)-4-oxobut-2-enoic acid
SMILESCCCCC(C)C(C)CNC(=O)/C=C\C(=O)O
InChIInChI=1S/C13H23NO3/c1-4-5-6-10(2)11(3)9-14-12(15)7-8-13(16)17/h7-8,10-11H,4-6,9H2,1-3H3,(H,14,15)(H,16,17)/b8-7-
InChIKeyZZGRQONLIMGQSW-FPLPWBNLSA-N
MW241.33 g/mol
LogP2.21
Rot. Bonds8

About (Z)-4-(2,3-dimethylheptylamino)-4-oxobut-2-enoic acid

(Z)-4-(2,3-dimethylheptylamino)-4-oxobut-2-enoic acid (PubChem CID 89188175) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is (Z)-4-(2,3-dimethylheptylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2,3-dimethylheptylamino)-4-oxobut-2-enoic acid
PubChem CID89188175
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name(Z)-4-(2,3-dimethylheptylamino)-4-oxobut-2-enoic acid
SMILESCCCCC(C)C(C)CNC(=O)/C=C\C(=O)O
InChIInChI=1S/C13H23NO3/c1-4-5-6-10(2)11(3)9-14-12(15)7-8-13(16)17/h7-8,10-11H,4-6,9H2,1-3H3,(H,14,15)(H,16,17)/b8-7-
InChIKeyZZGRQONLIMGQSW-FPLPWBNLSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.21
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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Related Compounds

4-(2-hydroxypropylamino)-4-oxobut-2-enoic acid
CID 71359161
(Z)-4-(heptan-2-ylamino)-4-oxobut-2-enoic acid
CID 139663098
4-[(3-hydroxy-2-methylpropyl)amino]-4-oxobut-2-enoic acid
CID 77055688
(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
CID 174988746
butyl 4-(2-methylpropylamino)-4-oxobut-2-enoate
CID 54177846
(E)-N-(2-ethylhexyl)but-2-enamide
CID 23335626
but-2-enedioic acid;undecane
CID 157202832
(E)-4-[[(E)-non-2-enyl]amino]-4-oxobut-2-enoic acid
CID 101277167
(Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid
CID 86748487
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
(E)-4-(hexan-2-ylamino)but-2-enoic acid
CID 103248350

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2,3-dimethylheptylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2,3-dimethylheptylamino)-4-oxobut-2-enoic acid (CID 89188175) is (Z)-4-(2,3-dimethylheptylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2,3-dimethylheptylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2,3-dimethylheptylamino)-4-oxobut-2-enoic acid is CCCCC(C)C(C)CNC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-(2,3-dimethylheptylamino)-4-oxobut-2-enoic acid?
The InChIKey is ZZGRQONLIMGQSW-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-5-6-10(2)11(3)9-14-12(15)7-8-13(16)17/h7-8,10-11H,4-6,9H2,1-3H3,(H,14,15)(H,16,17)/b8-7-.
What are the key properties of (Z)-4-(2,3-dimethylheptylamino)-4-oxobut-2-enoic acid?
(Z)-4-(2,3-dimethylheptylamino)-4-oxobut-2-enoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2,3-dimethylheptylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 89188175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).