7-[(6R)-6-[(E)-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid

C20H32N2O2 — CID 171369795

IUPAC7-[(6R)-6-[(E)-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid
SMILESCCCCCC/C=C/[C@H]1C2CC(N=N2)C1CC=CCCCC(=O)O
InChIInChI=1S/C20H32N2O2/c1-2-3-4-5-6-9-12-16-17(19-15-18(16)21-22-19)13-10-7-8-11-14-20(23)24/h7,9-10,12,16-19H,2-6,8,11,13-15H2,1H3,(H,23,24)/b10-7?,12-9+/t16-,17?,18?,19?/m1/s1
InChIKeySRIZDZJPKIYUPZ-YJUWZHLJSA-N
MW332.49 g/mol
LogP5.55
Rot. Bonds12

About 7-[(6R)-6-[(E)-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid

7-[(6R)-6-[(E)-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid (PubChem CID 171369795) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 7-[(6R)-6-[(E)-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(6R)-6-[(E)-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid
PubChem CID171369795
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name7-[(6R)-6-[(E)-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid
SMILESCCCCCC/C=C/[C@H]1C2CC(N=N2)C1CC=CCCCC(=O)O
InChIInChI=1S/C20H32N2O2/c1-2-3-4-5-6-9-12-16-17(19-15-18(16)21-22-19)13-10-7-8-11-14-20(23)24/h7,9-10,12,16-19H,2-6,8,11,13-15H2,1H3,(H,23,24)/b10-7?,12-9+/t16-,17?,18?,19?/m1/s1
InChIKeySRIZDZJPKIYUPZ-YJUWZHLJSA-N
XLogP5.55
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[6-(3-hydroxyoct-1-enyl)-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid
CID 54461377
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-non-1-enylcyclopentyl]hept-5-enoic acid
CID 54269454
azanium (Z)-7-[(1R,4S,5S,6R)-6-[(E)-oct-1-enyl]-2-azabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 101345887
7-[(1R,4R,5R,6R)-6-oct-2-enyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 88845484
(Z)-tetradec-5-enoic acid
CID 5312400
heptacos-5-enoic acid
CID 169277466
(Z)-tricos-5-enoic acid
CID 170849785
(5E,9E,23E)-nonacosa-5,9,23-trienoic acid
CID 15613193
(5Z,9Z)-triaconta-5,9-dienoic acid
CID 14753662
(5E,9E)-triaconta-5,9-dienoic acid
CID 14753661
(5Z,9Z)-heptacosa-5,9-dienoic acid
CID 44567153
(5E,9E)-hexacosa-5,9-dienoic acid
CID 5312573

Frequently Asked Questions

What is the IUPAC name of 7-[(6R)-6-[(E)-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid?
The IUPAC name of 7-[(6R)-6-[(E)-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid (CID 171369795) is 7-[(6R)-6-[(E)-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(6R)-6-[(E)-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(6R)-6-[(E)-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid is CCCCCC/C=C/[C@H]1C2CC(N=N2)C1CC=CCCCC(=O)O.
What is the InChIKey of 7-[(6R)-6-[(E)-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid?
The InChIKey is SRIZDZJPKIYUPZ-YJUWZHLJSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-2-3-4-5-6-9-12-16-17(19-15-18(16)21-22-19)13-10-7-8-11-14-20(23)24/h7,9-10,12,16-19H,2-6,8,11,13-15H2,1H3,(H,23,24)/b10-7?,12-9+/t16-,17?,18?,19?/m1/s1.
What are the key properties of 7-[(6R)-6-[(E)-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid?
7-[(6R)-6-[(E)-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid has a molecular weight of 332.49 g/mol, XLogP of 5.55, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6R)-6-[(E)-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid is sourced from PubChem (CID 171369795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).