9-butyl-6-methyl-3,4,4b,5,8,8a-hexahydrocarbazole-3-carbaldehyde

C18H25NO — CID 163676177

IUPAC9-butyl-6-methyl-3,4,4b,5,8,8a-hexahydrocarbazole-3-carbaldehyde
SMILESCCCCN1C2=C(CC(C=O)C=C2)C2CC(C)=CCC21
InChIInChI=1S/C18H25NO/c1-3-4-9-19-17-7-5-13(2)10-15(17)16-11-14(12-20)6-8-18(16)19/h5-6,8,12,14-15,17H,3-4,7,9-11H2,1-2H3
InChIKeyJGXGZZXFXUEAMN-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.86
Rot. Bonds4

About 9-butyl-6-methyl-3,4,4b,5,8,8a-hexahydrocarbazole-3-carbaldehyde

9-butyl-6-methyl-3,4,4b,5,8,8a-hexahydrocarbazole-3-carbaldehyde (PubChem CID 163676177) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 9-butyl-6-methyl-3,4,4b,5,8,8a-hexahydrocarbazole-3-carbaldehyde.

Molecular Properties

Compound Name9-butyl-6-methyl-3,4,4b,5,8,8a-hexahydrocarbazole-3-carbaldehyde
PubChem CID163676177
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name9-butyl-6-methyl-3,4,4b,5,8,8a-hexahydrocarbazole-3-carbaldehyde
SMILESCCCCN1C2=C(CC(C=O)C=C2)C2CC(C)=CCC21
InChIInChI=1S/C18H25NO/c1-3-4-9-19-17-7-5-13(2)10-15(17)16-11-14(12-20)6-8-18(16)19/h5-6,8,12,14-15,17H,3-4,7,9-11H2,1-2H3
InChIKeyJGXGZZXFXUEAMN-UHFFFAOYSA-N
XLogP3.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-butyl-6-methyl-3,4,4b,5,8,8a-hexahydrocarbazole-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-butyl-6-methyl-3,4,4b,5,8,8a-hexahydrocarbazole-3-carbaldehyde?
The IUPAC name of 9-butyl-6-methyl-3,4,4b,5,8,8a-hexahydrocarbazole-3-carbaldehyde (CID 163676177) is 9-butyl-6-methyl-3,4,4b,5,8,8a-hexahydrocarbazole-3-carbaldehyde.
What is the SMILES notation for 9-butyl-6-methyl-3,4,4b,5,8,8a-hexahydrocarbazole-3-carbaldehyde?
The canonical SMILES for 9-butyl-6-methyl-3,4,4b,5,8,8a-hexahydrocarbazole-3-carbaldehyde is CCCCN1C2=C(CC(C=O)C=C2)C2CC(C)=CCC21.
What is the InChIKey of 9-butyl-6-methyl-3,4,4b,5,8,8a-hexahydrocarbazole-3-carbaldehyde?
The InChIKey is JGXGZZXFXUEAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-3-4-9-19-17-7-5-13(2)10-15(17)16-11-14(12-20)6-8-18(16)19/h5-6,8,12,14-15,17H,3-4,7,9-11H2,1-2H3.
What are the key properties of 9-butyl-6-methyl-3,4,4b,5,8,8a-hexahydrocarbazole-3-carbaldehyde?
9-butyl-6-methyl-3,4,4b,5,8,8a-hexahydrocarbazole-3-carbaldehyde has a molecular weight of 271.40 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-6-methyl-3,4,4b,5,8,8a-hexahydrocarbazole-3-carbaldehyde is sourced from PubChem (CID 163676177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).