(Z)-4-(heptan-2-ylamino)-3-methyl-4-oxobut-2-enoic acid

C12H21NO3 — CID 139663103

IUPAC(Z)-4-(heptan-2-ylamino)-3-methyl-4-oxobut-2-enoic acid
SMILESCCCCCC(C)NC(=O)/C(C)=C\C(=O)O
InChIInChI=1S/C12H21NO3/c1-4-5-6-7-10(3)13-12(16)9(2)8-11(14)15/h8,10H,4-7H2,1-3H3,(H,13,16)(H,14,15)/b9-8-
InChIKeyOHHJWPRWOPPXOU-HJWRWDBZSA-N
MW227.30 g/mol
LogP2.10
Rot. Bonds7

About (Z)-4-(heptan-2-ylamino)-3-methyl-4-oxobut-2-enoic acid

(Z)-4-(heptan-2-ylamino)-3-methyl-4-oxobut-2-enoic acid (PubChem CID 139663103) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (Z)-4-(heptan-2-ylamino)-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(heptan-2-ylamino)-3-methyl-4-oxobut-2-enoic acid
PubChem CID139663103
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(Z)-4-(heptan-2-ylamino)-3-methyl-4-oxobut-2-enoic acid
SMILESCCCCCC(C)NC(=O)/C(C)=C\C(=O)O
InChIInChI=1S/C12H21NO3/c1-4-5-6-7-10(3)13-12(16)9(2)8-11(14)15/h8,10H,4-7H2,1-3H3,(H,13,16)(H,14,15)/b9-8-
InChIKeyOHHJWPRWOPPXOU-HJWRWDBZSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.10
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

2-Butenoic acid, 4-(octadecylamino)-4-oxo-, (2Z)-
CID 13685295
4-(Cyclododecylamino)-4-oxo-2-butenoic acid
CID 5892290
N-Octylmaleamic acid
CID 10537286
Dodecylmaleamic acid
CID 5847816
N-Octadecylmaleamic acid
CID 6305897
4-(Dodecylamino)-4-oxoisocrotonic acid
CID 5356956
(2Z)-3-(N-tetradecylcarbamoyl)prop-2-enoic acid
CID 18526496
(Z)-4-(2-ethylhexylamino)-4-oxobut-2-enoic acid
CID 6913277
4-(Dodecylamino)-4-oxobut-2-enoic acid
CID 98023
4-(Octylamino)-4-oxo-2-butenoic acid
CID 243246
2-Butenoic acid, 4-oxo-4-(tridecylamino)-, (Z)-, branched
CID 56842695
(2Z)-4-(Hexadecylamino)-4-oxo-2-butenoic acid
CID 21116159

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(heptan-2-ylamino)-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(heptan-2-ylamino)-3-methyl-4-oxobut-2-enoic acid (CID 139663103) is (Z)-4-(heptan-2-ylamino)-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(heptan-2-ylamino)-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(heptan-2-ylamino)-3-methyl-4-oxobut-2-enoic acid is CCCCCC(C)NC(=O)/C(C)=C\C(=O)O.
What is the InChIKey of (Z)-4-(heptan-2-ylamino)-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is OHHJWPRWOPPXOU-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-5-6-7-10(3)13-12(16)9(2)8-11(14)15/h8,10H,4-7H2,1-3H3,(H,13,16)(H,14,15)/b9-8-.
What are the key properties of (Z)-4-(heptan-2-ylamino)-3-methyl-4-oxobut-2-enoic acid?
(Z)-4-(heptan-2-ylamino)-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 2.10, 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)-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 139663103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).