1,17-bis(2-octylcyclopropyl)heptadecan-9-yl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate

C51H92O3 — CID 155743342

About 1,17-bis(2-octylcyclopropyl)heptadecan-9-yl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate

1,17-bis(2-octylcyclopropyl)heptadecan-9-yl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate (PubChem CID 155743342) has the molecular formula C51H92O3 and a molecular weight of 753.29 g/mol. Its IUPAC name is 1,17-bis(2-octylcyclopropyl)heptadecan-9-yl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: 1,17-bis(2-octylcyclopropyl)heptadecan-9-yl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
• PubChem CID: 155743342
• Molecular Formula: C51H92O3
• Molecular Weight: 753.29 g/mol
• Exact Mass: 752.70
• IUPAC Name: 1,17-bis(2-octylcyclopropyl)heptadecan-9-yl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
• SMILES: CC/C=C\CC1C(=O)CCC1CC(=O)OC(CCCCCCCCC1CC1CCCCCCCC)CCCCCCCCC1CC1CCCCCCCC
• InChI: InChI=1S/C51H92O3/c1-4-7-10-12-18-25-31-43-40-45(43)33-27-20-14-16-22-29-35-48(54-51(53)42-47-38-39-50(52)49(47)37-24-9-6-3)36-30-23-17-15-21-28-34-46-41-44(46)32-26-19-13-11-8-5-2/h9,24,43-49H,4-8,10-23,25-42H2,1-3H3/b24-9-
• InChIKey: CDKAMFBCPXLEPG-OPVMPGTRSA-N
• XLogP: 16.25
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.29
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,17-bis(2-octylcyclopropyl)heptadecan-9-yl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

The IUPAC name of 1,17-bis(2-octylcyclopropyl)heptadecan-9-yl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate (CID 155743342) is 1,17-bis(2-octylcyclopropyl)heptadecan-9-yl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate.

What is the SMILES notation for 1,17-bis(2-octylcyclopropyl)heptadecan-9-yl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

The canonical SMILES for 1,17-bis(2-octylcyclopropyl)heptadecan-9-yl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate is CC/C=C\CC1C(=O)CCC1CC(=O)OC(CCCCCCCCC1CC1CCCCCCCC)CCCCCCCCC1CC1CCCCCCCC.

What is the InChIKey of 1,17-bis(2-octylcyclopropyl)heptadecan-9-yl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

The InChIKey is CDKAMFBCPXLEPG-OPVMPGTRSA-N. The full InChI is InChI=1S/C51H92O3/c1-4-7-10-12-18-25-31-43-40-45(43)33-27-20-14-16-22-29-35-48(54-51(53)42-47-38-39-50(52)49(47)37-24-9-6-3)36-30-23-17-15-21-28-34-46-41-44(46)32-26-19-13-11-8-5-2/h9,24,43-49H,4-8,10-23,25-42H2,1-3H3/b24-9-.

What are the key properties of 1,17-bis(2-octylcyclopropyl)heptadecan-9-yl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

1,17-bis(2-octylcyclopropyl)heptadecan-9-yl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate has a molecular weight of 753.29 g/mol, XLogP of 16.25, 38 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,17-bis(2-octylcyclopropyl)heptadecan-9-yl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate is sourced from PubChem (CID 155743342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).