2-cyclononyl-4-oxoazonane-3,5-dicarboxylic acid

C19H31NO5 — CID 19067542

IUPAC2-cyclononyl-4-oxoazonane-3,5-dicarboxylic acid
SMILESO=C(O)C1CCCCNC(C2CCCCCCCC2)C(C(=O)O)C1=O
InChIInChI=1S/C19H31NO5/c21-17-14(18(22)23)11-7-8-12-20-16(15(17)19(24)25)13-9-5-3-1-2-4-6-10-13/h13-16,20H,1-12H2,(H,22,23)(H,24,25)
InChIKeyDOCPOBMZKHTUCU-UHFFFAOYSA-N
MW353.46 g/mol
LogP2.85
Rot. Bonds3

About 2-cyclononyl-4-oxoazonane-3,5-dicarboxylic acid

2-cyclononyl-4-oxoazonane-3,5-dicarboxylic acid (PubChem CID 19067542) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-cyclononyl-4-oxoazonane-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-cyclononyl-4-oxoazonane-3,5-dicarboxylic acid
PubChem CID19067542
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC Name2-cyclononyl-4-oxoazonane-3,5-dicarboxylic acid
SMILESO=C(O)C1CCCCNC(C2CCCCCCCC2)C(C(=O)O)C1=O
InChIInChI=1S/C19H31NO5/c21-17-14(18(22)23)11-7-8-12-20-16(15(17)19(24)25)13-9-5-3-1-2-4-6-10-13/h13-16,20H,1-12H2,(H,22,23)(H,24,25)
InChIKeyDOCPOBMZKHTUCU-UHFFFAOYSA-N
XLogP2.85
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclononyl-4-oxoazonane-3,5-dicarboxylic acid?
The IUPAC name of 2-cyclononyl-4-oxoazonane-3,5-dicarboxylic acid (CID 19067542) is 2-cyclononyl-4-oxoazonane-3,5-dicarboxylic acid.
What is the SMILES notation for 2-cyclononyl-4-oxoazonane-3,5-dicarboxylic acid?
The canonical SMILES for 2-cyclononyl-4-oxoazonane-3,5-dicarboxylic acid is O=C(O)C1CCCCNC(C2CCCCCCCC2)C(C(=O)O)C1=O.
What is the InChIKey of 2-cyclononyl-4-oxoazonane-3,5-dicarboxylic acid?
The InChIKey is DOCPOBMZKHTUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO5/c21-17-14(18(22)23)11-7-8-12-20-16(15(17)19(24)25)13-9-5-3-1-2-4-6-10-13/h13-16,20H,1-12H2,(H,22,23)(H,24,25).
What are the key properties of 2-cyclononyl-4-oxoazonane-3,5-dicarboxylic acid?
2-cyclononyl-4-oxoazonane-3,5-dicarboxylic acid has a molecular weight of 353.46 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclononyl-4-oxoazonane-3,5-dicarboxylic acid is sourced from PubChem (CID 19067542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).