(E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoic acid

C13H21NO2 — CID 62342923

IUPAC(E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCCC2CCCCC21
InChIInChI=1S/C13H21NO2/c15-13(16)8-4-10-14-9-3-6-11-5-1-2-7-12(11)14/h4,8,11-12H,1-3,5-7,9-10H2,(H,15,16)/b8-4+
InChIKeyHQVLGWBGCPZYTG-XBXARRHUSA-N
MW223.32 g/mol
LogP2.28
Rot. Bonds3

About (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoic acid

(E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoic acid (PubChem CID 62342923) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoic acid
PubChem CID62342923
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCCC2CCCCC21
InChIInChI=1S/C13H21NO2/c15-13(16)8-4-10-14-9-3-6-11-5-1-2-7-12(11)14/h4,8,11-12H,1-3,5-7,9-10H2,(H,15,16)/b8-4+
InChIKeyHQVLGWBGCPZYTG-XBXARRHUSA-N
XLogP2.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoic acid (CID 62342923) is (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoic acid is O=C(O)/C=C/CN1CCCC2CCCCC21.
What is the InChIKey of (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoic acid?
The InChIKey is HQVLGWBGCPZYTG-XBXARRHUSA-N. The full InChI is InChI=1S/C13H21NO2/c15-13(16)8-4-10-14-9-3-6-11-5-1-2-7-12(11)14/h4,8,11-12H,1-3,5-7,9-10H2,(H,15,16)/b8-4+.
What are the key properties of (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoic acid?
(E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoic acid has a molecular weight of 223.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoic acid is sourced from PubChem (CID 62342923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).