5-[3-(2-tert-butyl-6,6-dimethyl-4-oxooctanoyl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2-methylidene-5-oxopentanamide

C33H53NO4 — CID 142110082

About 5-[3-(2-tert-butyl-6,6-dimethyl-4-oxooctanoyl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2-methylidene-5-oxopentanamide

5-[3-(2-tert-butyl-6,6-dimethyl-4-oxooctanoyl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2-methylidene-5-oxopentanamide (PubChem CID 142110082) has the molecular formula C33H53NO4 and a molecular weight of 527.79 g/mol. Its IUPAC name is 5-[3-(2-tert-butyl-6,6-dimethyl-4-oxooctanoyl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2-methylidene-5-oxopentanamide.

Molecular Properties

• Compound Name: 5-[3-(2-tert-butyl-6,6-dimethyl-4-oxooctanoyl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2-methylidene-5-oxopentanamide
• PubChem CID: 142110082
• Molecular Formula: C33H53NO4
• Molecular Weight: 527.79 g/mol
• Exact Mass: 527.40
• IUPAC Name: 5-[3-(2-tert-butyl-6,6-dimethyl-4-oxooctanoyl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2-methylidene-5-oxopentanamide
• SMILES: C=C(C(N)=O)C(CC(=O)C1C(C(=O)C(CC(=O)CC(C)(C)CC)C(C)(C)C)CC2C1C2(C)C)CC1CCC1
• InChI: InChI=1S/C33H53NO4/c1-10-32(6,7)18-22(35)16-25(31(3,4)5)29(37)23-17-24-28(33(24,8)9)27(23)26(36)15-21(19(2)30(34)38)14-20-12-11-13-20/h20-21,23-25,27-28H,2,10-18H2,1,3-9H3,(H2,34,38)
• InChIKey: SGFYMQUNAKAOJP-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 94.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.79
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-tert-butyl-6,6-dimethyl-4-oxooctanoyl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2-methylidene-5-oxopentanamide?

The IUPAC name of 5-[3-(2-tert-butyl-6,6-dimethyl-4-oxooctanoyl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2-methylidene-5-oxopentanamide (CID 142110082) is 5-[3-(2-tert-butyl-6,6-dimethyl-4-oxooctanoyl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2-methylidene-5-oxopentanamide.

What is the SMILES notation for 5-[3-(2-tert-butyl-6,6-dimethyl-4-oxooctanoyl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2-methylidene-5-oxopentanamide?

The canonical SMILES for 5-[3-(2-tert-butyl-6,6-dimethyl-4-oxooctanoyl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2-methylidene-5-oxopentanamide is C=C(C(N)=O)C(CC(=O)C1C(C(=O)C(CC(=O)CC(C)(C)CC)C(C)(C)C)CC2C1C2(C)C)CC1CCC1.

What is the InChIKey of 5-[3-(2-tert-butyl-6,6-dimethyl-4-oxooctanoyl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2-methylidene-5-oxopentanamide?

The InChIKey is SGFYMQUNAKAOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53NO4/c1-10-32(6,7)18-22(35)16-25(31(3,4)5)29(37)23-17-24-28(33(24,8)9)27(23)26(36)15-21(19(2)30(34)38)14-20-12-11-13-20/h20-21,23-25,27-28H,2,10-18H2,1,3-9H3,(H2,34,38).

What are the key properties of 5-[3-(2-tert-butyl-6,6-dimethyl-4-oxooctanoyl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2-methylidene-5-oxopentanamide?

5-[3-(2-tert-butyl-6,6-dimethyl-4-oxooctanoyl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2-methylidene-5-oxopentanamide has a molecular weight of 527.79 g/mol, XLogP of 6.72, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2-tert-butyl-6,6-dimethyl-4-oxooctanoyl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2-methylidene-5-oxopentanamide is sourced from PubChem (CID 142110082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).