(Z,2Z)-2-(1-aminoethylidene)-5-methylhex-3-enoic acid

C9H15NO2 — CID 89148274

IUPAC(Z,2Z)-2-(1-aminoethylidene)-5-methylhex-3-enoic acid
SMILESC/C(N)=C(\C=C/C(C)C)C(=O)O
InChIInChI=1S/C9H15NO2/c1-6(2)4-5-8(7(3)10)9(11)12/h4-6H,10H2,1-3H3,(H,11,12)/b5-4-,8-7-
InChIKeyKXUPPYXKRCBIFS-UTOQUPLUSA-N
MW169.22 g/mol
LogP1.52
Rot. Bonds3

About (Z,2Z)-2-(1-aminoethylidene)-5-methylhex-3-enoic acid

(Z,2Z)-2-(1-aminoethylidene)-5-methylhex-3-enoic acid (PubChem CID 89148274) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (Z,2Z)-2-(1-aminoethylidene)-5-methylhex-3-enoic acid.

Molecular Properties

Compound Name(Z,2Z)-2-(1-aminoethylidene)-5-methylhex-3-enoic acid
PubChem CID89148274
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(Z,2Z)-2-(1-aminoethylidene)-5-methylhex-3-enoic acid
SMILESC/C(N)=C(\C=C/C(C)C)C(=O)O
InChIInChI=1S/C9H15NO2/c1-6(2)4-5-8(7(3)10)9(11)12/h4-6H,10H2,1-3H3,(H,11,12)/b5-4-,8-7-
InChIKeyKXUPPYXKRCBIFS-UTOQUPLUSA-N
XLogP1.52
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2Z)-2-(1-aminoethylidene)-5-methylhex-3-enoic acid?
The IUPAC name of (Z,2Z)-2-(1-aminoethylidene)-5-methylhex-3-enoic acid (CID 89148274) is (Z,2Z)-2-(1-aminoethylidene)-5-methylhex-3-enoic acid.
What is the SMILES notation for (Z,2Z)-2-(1-aminoethylidene)-5-methylhex-3-enoic acid?
The canonical SMILES for (Z,2Z)-2-(1-aminoethylidene)-5-methylhex-3-enoic acid is C/C(N)=C(\C=C/C(C)C)C(=O)O.
What is the InChIKey of (Z,2Z)-2-(1-aminoethylidene)-5-methylhex-3-enoic acid?
The InChIKey is KXUPPYXKRCBIFS-UTOQUPLUSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6(2)4-5-8(7(3)10)9(11)12/h4-6H,10H2,1-3H3,(H,11,12)/b5-4-,8-7-.
What are the key properties of (Z,2Z)-2-(1-aminoethylidene)-5-methylhex-3-enoic acid?
(Z,2Z)-2-(1-aminoethylidene)-5-methylhex-3-enoic acid has a molecular weight of 169.22 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z)-2-(1-aminoethylidene)-5-methylhex-3-enoic acid is sourced from PubChem (CID 89148274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).