3-[1-[(5S)-5-methyl-5-(3-prop-2-enoyloxypropylperoxy)octa-1,3-diynyl]-4-propylcyclohexyl]peroxypropyl prop-2-enoate

C30H44O8 — CID 129190096

About 3-[1-[(5S)-5-methyl-5-(3-prop-2-enoyloxypropylperoxy)octa-1,3-diynyl]-4-propylcyclohexyl]peroxypropyl prop-2-enoate

3-[1-[(5S)-5-methyl-5-(3-prop-2-enoyloxypropylperoxy)octa-1,3-diynyl]-4-propylcyclohexyl]peroxypropyl prop-2-enoate (PubChem CID 129190096) has the molecular formula C30H44O8 and a molecular weight of 532.67 g/mol. Its IUPAC name is 3-[1-[(5S)-5-methyl-5-(3-prop-2-enoyloxypropylperoxy)octa-1,3-diynyl]-4-propylcyclohexyl]peroxypropyl prop-2-enoate.

Molecular Properties

• Compound Name: 3-[1-[(5S)-5-methyl-5-(3-prop-2-enoyloxypropylperoxy)octa-1,3-diynyl]-4-propylcyclohexyl]peroxypropyl prop-2-enoate
• PubChem CID: 129190096
• Molecular Formula: C30H44O8
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.30
• IUPAC Name: 3-[1-[(5S)-5-methyl-5-(3-prop-2-enoyloxypropylperoxy)octa-1,3-diynyl]-4-propylcyclohexyl]peroxypropyl prop-2-enoate
• SMILES: C=CC(=O)OCCCOOC1(C#CC#C[C@](C)(CCC)OOCCCOC(=O)C=C)CCC(CCC)CC1
• InChI: InChI=1S/C30H44O8/c1-6-14-26-15-20-30(21-16-26,38-36-25-13-23-34-28(32)9-4)19-11-10-18-29(5,17-7-2)37-35-24-12-22-33-27(31)8-3/h8-9,26H,3-4,6-7,12-17,20-25H2,1-2,5H3/t26?,29-,30?/m0/s1
• InChIKey: NAZQFSLSVWAOIO-KCWZCOQTSA-N
• XLogP: 5.42
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5S)-5-methyl-5-(3-prop-2-enoyloxypropylperoxy)octa-1,3-diynyl]-4-propylcyclohexyl]peroxypropyl prop-2-enoate?

The IUPAC name of 3-[1-[(5S)-5-methyl-5-(3-prop-2-enoyloxypropylperoxy)octa-1,3-diynyl]-4-propylcyclohexyl]peroxypropyl prop-2-enoate (CID 129190096) is 3-[1-[(5S)-5-methyl-5-(3-prop-2-enoyloxypropylperoxy)octa-1,3-diynyl]-4-propylcyclohexyl]peroxypropyl prop-2-enoate.

What is the SMILES notation for 3-[1-[(5S)-5-methyl-5-(3-prop-2-enoyloxypropylperoxy)octa-1,3-diynyl]-4-propylcyclohexyl]peroxypropyl prop-2-enoate?

The canonical SMILES for 3-[1-[(5S)-5-methyl-5-(3-prop-2-enoyloxypropylperoxy)octa-1,3-diynyl]-4-propylcyclohexyl]peroxypropyl prop-2-enoate is C=CC(=O)OCCCOOC1(C#CC#C[C@](C)(CCC)OOCCCOC(=O)C=C)CCC(CCC)CC1.

What is the InChIKey of 3-[1-[(5S)-5-methyl-5-(3-prop-2-enoyloxypropylperoxy)octa-1,3-diynyl]-4-propylcyclohexyl]peroxypropyl prop-2-enoate?

The InChIKey is NAZQFSLSVWAOIO-KCWZCOQTSA-N. The full InChI is InChI=1S/C30H44O8/c1-6-14-26-15-20-30(21-16-26,38-36-25-13-23-34-28(32)9-4)19-11-10-18-29(5,17-7-2)37-35-24-12-22-33-27(31)8-3/h8-9,26H,3-4,6-7,12-17,20-25H2,1-2,5H3/t26?,29-,30?/m0/s1.

What are the key properties of 3-[1-[(5S)-5-methyl-5-(3-prop-2-enoyloxypropylperoxy)octa-1,3-diynyl]-4-propylcyclohexyl]peroxypropyl prop-2-enoate?

3-[1-[(5S)-5-methyl-5-(3-prop-2-enoyloxypropylperoxy)octa-1,3-diynyl]-4-propylcyclohexyl]peroxypropyl prop-2-enoate has a molecular weight of 532.67 g/mol, XLogP of 5.42, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(5S)-5-methyl-5-(3-prop-2-enoyloxypropylperoxy)octa-1,3-diynyl]-4-propylcyclohexyl]peroxypropyl prop-2-enoate is sourced from PubChem (CID 129190096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).