3-(1-aminoethyl)-4-chlorohepta-3,5-dienoic acid

C9H14ClNO2 — CID 91288261

IUPAC3-(1-aminoethyl)-4-chlorohepta-3,5-dienoic acid
SMILESCC=CC(Cl)=C(CC(=O)O)C(C)N
InChIInChI=1S/C9H14ClNO2/c1-3-4-8(10)7(6(2)11)5-9(12)13/h3-4,6H,5,11H2,1-2H3,(H,12,13)
InChIKeyNNXQPJLSQRFMHU-UHFFFAOYSA-N
MW203.67 g/mol
LogP1.88
Rot. Bonds4

About 3-(1-aminoethyl)-4-chlorohepta-3,5-dienoic acid

3-(1-aminoethyl)-4-chlorohepta-3,5-dienoic acid (PubChem CID 91288261) has the molecular formula C9H14ClNO2 and a molecular weight of 203.67 g/mol. Its IUPAC name is 3-(1-aminoethyl)-4-chlorohepta-3,5-dienoic acid.

Molecular Properties

Compound Name3-(1-aminoethyl)-4-chlorohepta-3,5-dienoic acid
PubChem CID91288261
Molecular FormulaC9H14ClNO2
Molecular Weight203.67 g/mol
Exact Mass203.07
IUPAC Name3-(1-aminoethyl)-4-chlorohepta-3,5-dienoic acid
SMILESCC=CC(Cl)=C(CC(=O)O)C(C)N
InChIInChI=1S/C9H14ClNO2/c1-3-4-8(10)7(6(2)11)5-9(12)13/h3-4,6H,5,11H2,1-2H3,(H,12,13)
InChIKeyNNXQPJLSQRFMHU-UHFFFAOYSA-N
XLogP1.88
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-4-chlorohepta-3,5-dienoic acid?
The IUPAC name of 3-(1-aminoethyl)-4-chlorohepta-3,5-dienoic acid (CID 91288261) is 3-(1-aminoethyl)-4-chlorohepta-3,5-dienoic acid.
What is the SMILES notation for 3-(1-aminoethyl)-4-chlorohepta-3,5-dienoic acid?
The canonical SMILES for 3-(1-aminoethyl)-4-chlorohepta-3,5-dienoic acid is CC=CC(Cl)=C(CC(=O)O)C(C)N.
What is the InChIKey of 3-(1-aminoethyl)-4-chlorohepta-3,5-dienoic acid?
The InChIKey is NNXQPJLSQRFMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO2/c1-3-4-8(10)7(6(2)11)5-9(12)13/h3-4,6H,5,11H2,1-2H3,(H,12,13).
What are the key properties of 3-(1-aminoethyl)-4-chlorohepta-3,5-dienoic acid?
3-(1-aminoethyl)-4-chlorohepta-3,5-dienoic acid has a molecular weight of 203.67 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-4-chlorohepta-3,5-dienoic acid is sourced from PubChem (CID 91288261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).