(E)-4-(hexan-2-ylamino)but-2-enoic acid

C10H19NO2 — CID 103248350

IUPAC(E)-4-(hexan-2-ylamino)but-2-enoic acid
SMILESCCCCC(C)NC/C=C/C(=O)O
InChIInChI=1S/C10H19NO2/c1-3-4-6-9(2)11-8-5-7-10(12)13/h5,7,9,11H,3-4,6,8H2,1-2H3,(H,12,13)/b7-5+
InChIKeyCWSONAHVPYZXTH-FNORWQNLSA-N
MW185.27 g/mol
LogP1.80
Rot. Bonds7

About (E)-4-(hexan-2-ylamino)but-2-enoic acid

(E)-4-(hexan-2-ylamino)but-2-enoic acid (PubChem CID 103248350) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (E)-4-(hexan-2-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(hexan-2-ylamino)but-2-enoic acid
PubChem CID103248350
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(E)-4-(hexan-2-ylamino)but-2-enoic acid
SMILESCCCCC(C)NC/C=C/C(=O)O
InChIInChI=1S/C10H19NO2/c1-3-4-6-9(2)11-8-5-7-10(12)13/h5,7,9,11H,3-4,6,8H2,1-2H3,(H,12,13)/b7-5+
InChIKeyCWSONAHVPYZXTH-FNORWQNLSA-N
XLogP1.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-(hexan-2-ylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(hexan-2-ylamino)but-2-enoic acid (CID 103248350) is (E)-4-(hexan-2-ylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(hexan-2-ylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(hexan-2-ylamino)but-2-enoic acid is CCCCC(C)NC/C=C/C(=O)O.
What is the InChIKey of (E)-4-(hexan-2-ylamino)but-2-enoic acid?
The InChIKey is CWSONAHVPYZXTH-FNORWQNLSA-N. The full InChI is InChI=1S/C10H19NO2/c1-3-4-6-9(2)11-8-5-7-10(12)13/h5,7,9,11H,3-4,6,8H2,1-2H3,(H,12,13)/b7-5+.
What are the key properties of (E)-4-(hexan-2-ylamino)but-2-enoic acid?
(E)-4-(hexan-2-ylamino)but-2-enoic acid has a molecular weight of 185.27 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(hexan-2-ylamino)but-2-enoic acid is sourced from PubChem (CID 103248350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).