2-[(E)-butoxymethyliminomethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C25H37NO4 — CID 10180111

IUPAC2-[(E)-butoxymethyliminomethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCCCCOC/N=C/C12CC3C(C)CCC3C3(C=O)CC1C=C(C(C)C)C32C(=O)O
InChIInChI=1S/C25H37NO4/c1-5-6-9-30-15-26-13-23-12-19-17(4)7-8-20(19)24(14-27)11-18(23)10-21(16(2)3)25(23,24)22(28)29/h10,13-14,16-20H,5-9,11-12,15H2,1-4H3,(H,28,29)/b26-13+
InChIKeyOHFJWFUVZDYREJ-LGJNPRDNSA-N
MW415.57 g/mol
LogP4.76
Rot. Bonds9

About 2-[(E)-butoxymethyliminomethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

2-[(E)-butoxymethyliminomethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 10180111) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is 2-[(E)-butoxymethyliminomethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-butoxymethyliminomethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID10180111
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name2-[(E)-butoxymethyliminomethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCCCCOC/N=C/C12CC3C(C)CCC3C3(C=O)CC1C=C(C(C)C)C32C(=O)O
InChIInChI=1S/C25H37NO4/c1-5-6-9-30-15-26-13-23-12-19-17(4)7-8-20(19)24(14-27)11-18(23)10-21(16(2)3)25(23,24)22(28)29/h10,13-14,16-20H,5-9,11-12,15H2,1-4H3,(H,28,29)/b26-13+
InChIKeyOHFJWFUVZDYREJ-LGJNPRDNSA-N
XLogP4.76
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(E)-butoxymethyliminomethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-butoxymethyliminomethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of 2-[(E)-butoxymethyliminomethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 10180111) is 2-[(E)-butoxymethyliminomethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.
What is the SMILES notation for 2-[(E)-butoxymethyliminomethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for 2-[(E)-butoxymethyliminomethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CCCCOC/N=C/C12CC3C(C)CCC3C3(C=O)CC1C=C(C(C)C)C32C(=O)O.
What is the InChIKey of 2-[(E)-butoxymethyliminomethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is OHFJWFUVZDYREJ-LGJNPRDNSA-N. The full InChI is InChI=1S/C25H37NO4/c1-5-6-9-30-15-26-13-23-12-19-17(4)7-8-20(19)24(14-27)11-18(23)10-21(16(2)3)25(23,24)22(28)29/h10,13-14,16-20H,5-9,11-12,15H2,1-4H3,(H,28,29)/b26-13+.
What are the key properties of 2-[(E)-butoxymethyliminomethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
2-[(E)-butoxymethyliminomethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 415.57 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-butoxymethyliminomethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 10180111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).