19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-7-ethyl-5,18,18-trimethyl-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosane-9-carbaldehyde

C39H61NO5 — CID 123589216

About 19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-7-ethyl-5,18,18-trimethyl-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosane-9-carbaldehyde

19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-7-ethyl-5,18,18-trimethyl-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosane-9-carbaldehyde (PubChem CID 123589216) has the molecular formula C39H61NO5 and a molecular weight of 623.92 g/mol. Its IUPAC name is 19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-7-ethyl-5,18,18-trimethyl-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosane-9-carbaldehyde.

Molecular Properties

• Compound Name: 19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-7-ethyl-5,18,18-trimethyl-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosane-9-carbaldehyde
• PubChem CID: 123589216
• Molecular Formula: C39H61NO5
• Molecular Weight: 623.92 g/mol
• Exact Mass: 623.45
• IUPAC Name: 19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-7-ethyl-5,18,18-trimethyl-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosane-9-carbaldehyde
• SMILES: CCC1CC(C=O)OC2CC3C4CCC5C6(CCCC(OC7CN(C(=O)CC8CC8)CCO7)C5(C)C)CC4(CCCC3(C)C12)C6
• InChI: InChI=1S/C39H61NO5/c1-5-26-19-27(22-41)44-30-20-29-28-11-12-31-36(2,3)32(45-34-21-40(16-17-43-34)33(42)18-25-9-10-25)8-6-14-39(31)23-38(28,24-39)15-7-13-37(29,4)35(26)30/h22,25-32,34-35H,5-21,23-24H2,1-4H3
• InChIKey: YOGZNEKXWDLZOM-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.92
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-7-ethyl-5,18,18-trimethyl-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosane-9-carbaldehyde?

The IUPAC name of 19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-7-ethyl-5,18,18-trimethyl-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosane-9-carbaldehyde (CID 123589216) is 19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-7-ethyl-5,18,18-trimethyl-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosane-9-carbaldehyde.

What is the SMILES notation for 19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-7-ethyl-5,18,18-trimethyl-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosane-9-carbaldehyde?

The canonical SMILES for 19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-7-ethyl-5,18,18-trimethyl-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosane-9-carbaldehyde is CCC1CC(C=O)OC2CC3C4CCC5C6(CCCC(OC7CN(C(=O)CC8CC8)CCO7)C5(C)C)CC4(CCCC3(C)C12)C6.

What is the InChIKey of 19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-7-ethyl-5,18,18-trimethyl-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosane-9-carbaldehyde?

The InChIKey is YOGZNEKXWDLZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61NO5/c1-5-26-19-27(22-41)44-30-20-29-28-11-12-31-36(2,3)32(45-34-21-40(16-17-43-34)33(42)18-25-9-10-25)8-6-14-39(31)23-38(28,24-39)15-7-13-37(29,4)35(26)30/h22,25-32,34-35H,5-21,23-24H2,1-4H3.

What are the key properties of 19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-7-ethyl-5,18,18-trimethyl-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosane-9-carbaldehyde?

19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-7-ethyl-5,18,18-trimethyl-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosane-9-carbaldehyde has a molecular weight of 623.92 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-7-ethyl-5,18,18-trimethyl-10-oxahexacyclo[21.1.1.01,14.05,13.06,11.017,23]pentacosane-9-carbaldehyde is sourced from PubChem (CID 123589216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).