(7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

C18H29NO2 — CID 141162381

IUPAC(7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
SMILESO=C(O)C12CCN3CCCC3CCCCCC/C=C\C1C2
InChIInChI=1S/C18H29NO2/c20-17(21)18-11-13-19-12-7-10-16(19)9-6-4-2-1-3-5-8-15(18)14-18/h5,8,15-16H,1-4,6-7,9-14H2,(H,20,21)/b8-5-
InChIKeyBGSDSBTZXICFCB-YVMONPNESA-N
MW291.44 g/mol
LogP3.84
Rot. Bonds1

About (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid

(7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (PubChem CID 141162381) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
PubChem CID141162381
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name(7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
SMILESO=C(O)C12CCN3CCCC3CCCCCC/C=C\C1C2
InChIInChI=1S/C18H29NO2/c20-17(21)18-11-13-19-12-7-10-16(19)9-6-4-2-1-3-5-8-15(18)14-18/h5,8,15-16H,1-4,6-7,9-14H2,(H,20,21)/b8-5-
InChIKeyBGSDSBTZXICFCB-YVMONPNESA-N
XLogP3.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 141120164
ethyl (7Z)-1-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 141124001
(7Z)-1-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 141167389
1,16-Diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 152668076
1-[(2E)-cyclooct-2-en-1-yl]-3-propylpyrrolidine-3-carboxylic acid
CID 114228010

Frequently Asked Questions

What is the IUPAC name of (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?
The IUPAC name of (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid (CID 141162381) is (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?
The canonical SMILES for (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is O=C(O)C12CCN3CCCC3CCCCCC/C=C\C1C2.
What is the InChIKey of (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?
The InChIKey is BGSDSBTZXICFCB-YVMONPNESA-N. The full InChI is InChI=1S/C18H29NO2/c20-17(21)18-11-13-19-12-7-10-16(19)9-6-4-2-1-3-5-8-15(18)14-18/h5,8,15-16H,1-4,6-7,9-14H2,(H,20,21)/b8-5-.
What are the key properties of (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid?
(7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid has a molecular weight of 291.44 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 141162381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).