2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 5,5,7-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate

C25H41NO7 — CID 58308910

About 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 5,5,7-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate

2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 5,5,7-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate (PubChem CID 58308910) has the molecular formula C25H41NO7 and a molecular weight of 467.60 g/mol. Its IUPAC name is 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 5,5,7-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate.

Molecular Properties

• Compound Name: 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 5,5,7-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate
• PubChem CID: 58308910
• Molecular Formula: C25H41NO7
• Molecular Weight: 467.60 g/mol
• Exact Mass: 467.29
• IUPAC Name: 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 5,5,7-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate
• SMILES: C=C(C)C(=C)OCCOC(=O)CCCC(C)(C)CC(C)CNC(=O)OCCOC(=O)C(=C)C
• InChI: InChI=1S/C25H41NO7/c1-18(2)21(6)30-12-13-31-22(27)10-9-11-25(7,8)16-20(5)17-26-24(29)33-15-14-32-23(28)19(3)4/h20H,1,3,6,9-17H2,2,4-5,7-8H3,(H,26,29)
• InChIKey: WWQRMWCXALBUFP-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.60
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 5,5,7-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate?

The IUPAC name of 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 5,5,7-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate (CID 58308910) is 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 5,5,7-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate.

What is the SMILES notation for 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 5,5,7-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate?

The canonical SMILES for 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 5,5,7-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate is C=C(C)C(=C)OCCOC(=O)CCCC(C)(C)CC(C)CNC(=O)OCCOC(=O)C(=C)C.

What is the InChIKey of 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 5,5,7-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate?

The InChIKey is WWQRMWCXALBUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO7/c1-18(2)21(6)30-12-13-31-22(27)10-9-11-25(7,8)16-20(5)17-26-24(29)33-15-14-32-23(28)19(3)4/h20H,1,3,6,9-17H2,2,4-5,7-8H3,(H,26,29).

What are the key properties of 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 5,5,7-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate?

2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 5,5,7-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate has a molecular weight of 467.60 g/mol, XLogP of 4.70, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 5,5,7-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate is sourced from PubChem (CID 58308910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).