(Z)-2-methyl-4-(4-methylhexan-2-ylamino)but-2-enoic acid

C12H23NO2 — CID 103252380

IUPAC(Z)-2-methyl-4-(4-methylhexan-2-ylamino)but-2-enoic acid
SMILESCCC(C)CC(C)NC/C=C(/C)C(=O)O
InChIInChI=1S/C12H23NO2/c1-5-9(2)8-11(4)13-7-6-10(3)12(14)15/h6,9,11,13H,5,7-8H2,1-4H3,(H,14,15)/b10-6-
InChIKeyJYIBDIQKCLUUEG-POHAHGRESA-N
MW213.32 g/mol
LogP2.43
Rot. Bonds7

About (Z)-2-methyl-4-(4-methylhexan-2-ylamino)but-2-enoic acid

(Z)-2-methyl-4-(4-methylhexan-2-ylamino)but-2-enoic acid (PubChem CID 103252380) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (Z)-2-methyl-4-(4-methylhexan-2-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-(4-methylhexan-2-ylamino)but-2-enoic acid
PubChem CID103252380
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(Z)-2-methyl-4-(4-methylhexan-2-ylamino)but-2-enoic acid
SMILESCCC(C)CC(C)NC/C=C(/C)C(=O)O
InChIInChI=1S/C12H23NO2/c1-5-9(2)8-11(4)13-7-6-10(3)12(14)15/h6,9,11,13H,5,7-8H2,1-4H3,(H,14,15)/b10-6-
InChIKeyJYIBDIQKCLUUEG-POHAHGRESA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.43
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

(Z)-4-[[5-[[(Z)-3-carboxy-2-methylprop-2-enoyl]amino]-2-ethyl-4-methylpentyl]amino]-2-methyl-4-oxobut-2-enoic acid
CID 59202437
(E)-but-2-enoic acid;2,4,6-trimethylpiperidine
CID 70599349
But-2-enoic acid;2,4,6-trimethylpiperidine
CID 70599351
4-(Heptylamino)-2-methylbut-2-enoic acid
CID 90918396
2-Methyl-4-(pentylamino)but-2-enoic acid
CID 90992572
4-(Hexylamino)-2-methylbut-2-enoic acid
CID 91289682
2-Methyl-4-(octylamino)but-2-enoic acid
CID 91417595
6-(Aziridin-2-yl)-2-methylhept-2-enoic acid
CID 91553584
(Z)-3-(2-ethylhexylamino)-2-methylbut-2-enoic acid
CID 121415558
(Z)-4-(heptan-2-ylamino)-3-methyl-4-oxobut-2-enoic acid
CID 139663103
1,4-dimethylpiperidin-1-ium;(E)-2-methylbut-2-enedioic acid
CID 142875993
4-(2-Ethylhexylamino)-3-methyl-4-oxobut-2-enoic acid
CID 173056744

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-(4-methylhexan-2-ylamino)but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-(4-methylhexan-2-ylamino)but-2-enoic acid (CID 103252380) is (Z)-2-methyl-4-(4-methylhexan-2-ylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-(4-methylhexan-2-ylamino)but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-(4-methylhexan-2-ylamino)but-2-enoic acid is CCC(C)CC(C)NC/C=C(/C)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-(4-methylhexan-2-ylamino)but-2-enoic acid?
The InChIKey is JYIBDIQKCLUUEG-POHAHGRESA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-9(2)8-11(4)13-7-6-10(3)12(14)15/h6,9,11,13H,5,7-8H2,1-4H3,(H,14,15)/b10-6-.
What are the key properties of (Z)-2-methyl-4-(4-methylhexan-2-ylamino)but-2-enoic acid?
(Z)-2-methyl-4-(4-methylhexan-2-ylamino)but-2-enoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-(4-methylhexan-2-ylamino)but-2-enoic acid is sourced from PubChem (CID 103252380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).