tert-butyl 2-[(2E)-2-[(2S)-2-[(1E,3E,5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate

C30H50O4 — CID 59870929

About tert-butyl 2-[(2E)-2-[(2S)-2-[(1E,3E,5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate

tert-butyl 2-[(2E)-2-[(2S)-2-[(1E,3E,5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate (PubChem CID 59870929) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is tert-butyl 2-[(2E)-2-[(2S)-2-[(1E,3E,5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2E)-2-[(2S)-2-[(1E,3E,5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate
• PubChem CID: 59870929
• Molecular Formula: C30H50O4
• Molecular Weight: 474.73 g/mol
• Exact Mass: 474.37
• IUPAC Name: tert-butyl 2-[(2E)-2-[(2S)-2-[(1E,3E,5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate
• SMILES: CC(C)=CCC[C@H](C)CC[C@H](O)/C=C/C=C/[C@]1(C)CCCC/C1=C\COCC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H50O4/c1-24(2)13-12-14-25(3)17-18-27(31)16-9-11-21-30(7)20-10-8-15-26(30)19-22-33-23-28(32)34-29(4,5)6/h9,11,13,16,19,21,25,27,31H,8,10,12,14-15,17-18,20,22-23H2,1-7H3/b16-9+,21-11+,26-19+/t25-,27+,30-/m0/s1
• InChIKey: BZSGVWUELZJRMJ-ZBHPJQNSSA-N
• XLogP: 7.49
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.73
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2E)-2-[(2S)-2-[(1E,3E,5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate?

The IUPAC name of tert-butyl 2-[(2E)-2-[(2S)-2-[(1E,3E,5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate (CID 59870929) is tert-butyl 2-[(2E)-2-[(2S)-2-[(1E,3E,5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate.

What is the SMILES notation for tert-butyl 2-[(2E)-2-[(2S)-2-[(1E,3E,5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate?

The canonical SMILES for tert-butyl 2-[(2E)-2-[(2S)-2-[(1E,3E,5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate is CC(C)=CCC[C@H](C)CC[C@H](O)/C=C/C=C/[C@]1(C)CCCC/C1=C\COCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[(2E)-2-[(2S)-2-[(1E,3E,5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate?

The InChIKey is BZSGVWUELZJRMJ-ZBHPJQNSSA-N. The full InChI is InChI=1S/C30H50O4/c1-24(2)13-12-14-25(3)17-18-27(31)16-9-11-21-30(7)20-10-8-15-26(30)19-22-33-23-28(32)34-29(4,5)6/h9,11,13,16,19,21,25,27,31H,8,10,12,14-15,17-18,20,22-23H2,1-7H3/b16-9+,21-11+,26-19+/t25-,27+,30-/m0/s1.

What are the key properties of tert-butyl 2-[(2E)-2-[(2S)-2-[(1E,3E,5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate?

tert-butyl 2-[(2E)-2-[(2S)-2-[(1E,3E,5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate has a molecular weight of 474.73 g/mol, XLogP of 7.49, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2E)-2-[(2S)-2-[(1E,3E,5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate is sourced from PubChem (CID 59870929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).