(Z)-4-(heptan-2-ylamino)-4-oxobut-2-enoic acid

C11H19NO3 — CID 139663098

IUPAC(Z)-4-(heptan-2-ylamino)-4-oxobut-2-enoic acid
SMILESCCCCCC(C)NC(=O)/C=C\C(=O)O
InChIInChI=1S/C11H19NO3/c1-3-4-5-6-9(2)12-10(13)7-8-11(14)15/h7-9H,3-6H2,1-2H3,(H,12,13)(H,14,15)/b8-7-
InChIKeyMTHJRYKWWBXABC-FPLPWBNLSA-N
MW213.28 g/mol
LogP1.71
Rot. Bonds7

About (Z)-4-(heptan-2-ylamino)-4-oxobut-2-enoic acid

(Z)-4-(heptan-2-ylamino)-4-oxobut-2-enoic acid (PubChem CID 139663098) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (Z)-4-(heptan-2-ylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(heptan-2-ylamino)-4-oxobut-2-enoic acid
PubChem CID139663098
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(Z)-4-(heptan-2-ylamino)-4-oxobut-2-enoic acid
SMILESCCCCCC(C)NC(=O)/C=C\C(=O)O
InChIInChI=1S/C11H19NO3/c1-3-4-5-6-9(2)12-10(13)7-8-11(14)15/h7-9H,3-6H2,1-2H3,(H,12,13)(H,14,15)/b8-7-
InChIKeyMTHJRYKWWBXABC-FPLPWBNLSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(Z)-N,N'-di(heptan-2-yl)but-2-enediamide
CID 87996571
(E)-4-[5-(diethylamino)pentan-2-ylamino]-4-oxobut-2-enoic acid
CID 5368003
(E)-4-(4-hydroxybutan-2-ylamino)-4-oxobut-2-enoic acid
CID 83176411
(2E)-N-heptan-2-ylhexa-2,4-dienamide
CID 78841357
sulfane;N-tetradecan-2-ylprop-2-enamide
CID 161423391
CID 172681063
CID 172681063
but-2-enedioic acid;undecane
CID 157202832
N-octadecan-2-ylhexadecanamide
CID 87600664
N-heptan-2-yldodecanamide
CID 3484810
(E)-3-(4-aminophenyl)-N-heptan-2-ylprop-2-enamide
CID 115342931
(Z)-4-(2,3-dimethylheptylamino)-4-oxobut-2-enoic acid
CID 89188175
N-dodecan-2-ylpropanamide
CID 174988669

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(heptan-2-ylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(heptan-2-ylamino)-4-oxobut-2-enoic acid (CID 139663098) is (Z)-4-(heptan-2-ylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(heptan-2-ylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(heptan-2-ylamino)-4-oxobut-2-enoic acid is CCCCCC(C)NC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-(heptan-2-ylamino)-4-oxobut-2-enoic acid?
The InChIKey is MTHJRYKWWBXABC-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-4-5-6-9(2)12-10(13)7-8-11(14)15/h7-9H,3-6H2,1-2H3,(H,12,13)(H,14,15)/b8-7-.
What are the key properties of (Z)-4-(heptan-2-ylamino)-4-oxobut-2-enoic acid?
(Z)-4-(heptan-2-ylamino)-4-oxobut-2-enoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(heptan-2-ylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 139663098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).