Tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate

C₁₆H₃₁NO₃ — CID 139042311

About Tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate

Tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate (PubChem CID 139042311) has the molecular formula C₁₆H₃₁NO₃ and a molecular weight of 285.43 g/mol. Its IUPAC name is tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate
• PubChem CID: 139042311
• Molecular Formula: C₁₆H₃₁NO₃
• Molecular Weight: 285.43 g/mol
• Exact Mass: 285.23
• IUPAC Name: tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate
• SMILES: C=CC(C)(C)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H31NO3/c1-9-16(7,8)13(18)12(10-11(2)3)17-14(19)20-15(4,5)6/h9,11-13,18H,1,10H2,2-8H3,(H,17,19)/t12-,13+/m0/s1
• InChIKey: LQCGNALGAFPMBX-QWHCGFSZSA-N
• XLogP: 3.50
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	285.43
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate?

The IUPAC name of Tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate (CID 139042311) is tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate.

What is the SMILES notation for Tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate?

The canonical SMILES for Tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate is C=CC(C)(C)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate?

The InChIKey is LQCGNALGAFPMBX-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H31NO3/c1-9-16(7,8)13(18)12(10-11(2)3)17-14(19)20-15(4,5)6/h9,11-13,18H,1,10H2,2-8H3,(H,17,19)/t12-,13+/m0/s1.

What are the key properties of Tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate?

Tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate has a molecular weight of 285.43 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(4S,5S)-5-hydroxy-2,6,6-trimethyloct-7-en-4-yl]carbamate is sourced from PubChem (CID 139042311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139042311 — identifiers, structure, computed properties (public domain)

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