(Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid

C12H23NO2 — CID 103248445

IUPAC(Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid
SMILESCCCC(CC)NC/C=C(/CC)C(=O)O
InChIInChI=1S/C12H23NO2/c1-4-7-11(6-3)13-9-8-10(5-2)12(14)15/h8,11,13H,4-7,9H2,1-3H3,(H,14,15)/b10-8-
InChIKeyCUSRMKUPYNPEJM-NTMALXAHSA-N
MW213.32 g/mol
LogP2.58
Rot. Bonds8

About (Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid

(Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid (PubChem CID 103248445) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid
PubChem CID103248445
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid
SMILESCCCC(CC)NC/C=C(/CC)C(=O)O
InChIInChI=1S/C12H23NO2/c1-4-7-11(6-3)13-9-8-10(5-2)12(14)15/h8,11,13H,4-7,9H2,1-3H3,(H,14,15)/b10-8-
InChIKeyCUSRMKUPYNPEJM-NTMALXAHSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.58
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)-2-ethyl-4-(1-hydroxypentan-3-ylamino)but-2-enoic acid
CID 103267729
(Z)-2-ethyl-4-(1-methoxypentan-2-ylamino)but-2-enoic acid
CID 103253623
2-ethyl-4-(3-methylbutan-2-ylamino)but-2-enoic acid
CID 103230423
2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid
CID 103254042
(Z)-2-ethyl-4-[2-(2-hydroxyethyl)pentylamino]but-2-enoic acid
CID 106115815
2-ethyl-4-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]but-2-enoic acid
CID 103262485
methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate
CID 103237021
methyl (Z)-2-ethyl-4-(hex-1-yn-3-ylamino)but-2-enoate
CID 106231927
4-(1-cyclohexylethylamino)-2-ethylbut-2-enoic acid
CID 103249952
2-ethyl-4-(methoxyamino)but-2-enoic acid
CID 103254318
(Z)-4-(1-methoxybutan-2-ylamino)-2-methylbut-2-enoic acid
CID 103253451
(Z)-2-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]but-2-enoic acid
CID 103230160

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid (CID 103248445) is (Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid is CCCC(CC)NC/C=C(/CC)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid?
The InChIKey is CUSRMKUPYNPEJM-NTMALXAHSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-7-11(6-3)13-9-8-10(5-2)12(14)15/h8,11,13H,4-7,9H2,1-3H3,(H,14,15)/b10-8-.
What are the key properties of (Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid?
(Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-(hexan-3-ylamino)but-2-enoic acid is sourced from PubChem (CID 103248445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).