[(1S)-1-[(1R,2R)-2-[(E,1R,4R)-1,4-diacetyloxynon-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate

C26H40O6 — CID 11419508

About [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-1,4-diacetyloxynon-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate

[(1S)-1-[(1R,2R)-2-[(E,1R,4R)-1,4-diacetyloxynon-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate (PubChem CID 11419508) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-1,4-diacetyloxynon-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate.

Molecular Properties

• Compound Name: [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-1,4-diacetyloxynon-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate
• PubChem CID: 11419508
• Molecular Formula: C26H40O6
• Molecular Weight: 448.60 g/mol
• Exact Mass: 448.28
• IUPAC Name: [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-1,4-diacetyloxynon-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate
• SMILES: C=CCCCC(=O)O[C@@H](CC=C)[C@@H]1C[C@H]1[C@@H](/C=C/[C@@H](CCCCC)OC(C)=O)OC(C)=O
• InChI: InChI=1S/C26H40O6/c1-6-9-11-14-21(30-19(4)27)16-17-25(31-20(5)28)23-18-22(23)24(13-8-3)32-26(29)15-12-10-7-2/h7-8,16-17,21-25H,2-3,6,9-15,18H2,1,4-5H3/b17-16+/t21-,22-,23-,24+,25-/m1/s1
• InChIKey: CFDGBAQKFWXKCX-YGRHOLAXSA-N
• XLogP: 5.47
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.60
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-1,4-diacetyloxynon-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate?

The IUPAC name of [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-1,4-diacetyloxynon-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate (CID 11419508) is [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-1,4-diacetyloxynon-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate.

What is the SMILES notation for [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-1,4-diacetyloxynon-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate?

The canonical SMILES for [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-1,4-diacetyloxynon-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate is C=CCCCC(=O)O[C@@H](CC=C)[C@@H]1C[C@H]1[C@@H](/C=C/[C@@H](CCCCC)OC(C)=O)OC(C)=O.

What is the InChIKey of [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-1,4-diacetyloxynon-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate?

The InChIKey is CFDGBAQKFWXKCX-YGRHOLAXSA-N. The full InChI is InChI=1S/C26H40O6/c1-6-9-11-14-21(30-19(4)27)16-17-25(31-20(5)28)23-18-22(23)24(13-8-3)32-26(29)15-12-10-7-2/h7-8,16-17,21-25H,2-3,6,9-15,18H2,1,4-5H3/b17-16+/t21-,22-,23-,24+,25-/m1/s1.

What are the key properties of [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-1,4-diacetyloxynon-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate?

[(1S)-1-[(1R,2R)-2-[(E,1R,4R)-1,4-diacetyloxynon-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate has a molecular weight of 448.60 g/mol, XLogP of 5.47, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(1R,2R)-2-[(E,1R,4R)-1,4-diacetyloxynon-2-enyl]cyclopropyl]but-3-enyl] hex-5-enoate is sourced from PubChem (CID 11419508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).