heptadecan-9-yl 4-[2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropoxy]carbonyloxybutanoate

C45H82O8 — CID 177257165

About heptadecan-9-yl 4-[2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropoxy]carbonyloxybutanoate

heptadecan-9-yl 4-[2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropoxy]carbonyloxybutanoate (PubChem CID 177257165) has the molecular formula C45H82O8 and a molecular weight of 751.14 g/mol. Its IUPAC name is heptadecan-9-yl 4-[2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropoxy]carbonyloxybutanoate.

Molecular Properties

• Compound Name: heptadecan-9-yl 4-[2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropoxy]carbonyloxybutanoate
• PubChem CID: 177257165
• Molecular Formula: C45H82O8
• Molecular Weight: 751.14 g/mol
• Exact Mass: 750.60
• IUPAC Name: heptadecan-9-yl 4-[2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropoxy]carbonyloxybutanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)OCC(C)COC(=O)OCCCC(=O)OC(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C45H82O8/c1-5-8-11-14-17-18-19-20-21-22-23-24-25-26-29-32-37-49-44(47)51-39-41(4)40-52-45(48)50-38-33-36-43(46)53-42(34-30-27-15-12-9-6-2)35-31-28-16-13-10-7-3/h17-18,20-21,41-42H,5-16,19,22-40H2,1-4H3/b18-17-,21-20-
• InChIKey: IPMPJIVZBRJQRJ-KSWDIIKGSA-N
• XLogP: 13.94
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.14
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 heptadecan-9-yl 4-[2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropoxy]carbonyloxybutanoate?

The IUPAC name of heptadecan-9-yl 4-[2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropoxy]carbonyloxybutanoate (CID 177257165) is heptadecan-9-yl 4-[2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropoxy]carbonyloxybutanoate.

What is the SMILES notation for heptadecan-9-yl 4-[2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropoxy]carbonyloxybutanoate?

The canonical SMILES for heptadecan-9-yl 4-[2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropoxy]carbonyloxybutanoate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)OCC(C)COC(=O)OCCCC(=O)OC(CCCCCCCC)CCCCCCCC.

What is the InChIKey of heptadecan-9-yl 4-[2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropoxy]carbonyloxybutanoate?

The InChIKey is IPMPJIVZBRJQRJ-KSWDIIKGSA-N. The full InChI is InChI=1S/C45H82O8/c1-5-8-11-14-17-18-19-20-21-22-23-24-25-26-29-32-37-49-44(47)51-39-41(4)40-52-45(48)50-38-33-36-43(46)53-42(34-30-27-15-12-9-6-2)35-31-28-16-13-10-7-3/h17-18,20-21,41-42H,5-16,19,22-40H2,1-4H3/b18-17-,21-20-.

What are the key properties of heptadecan-9-yl 4-[2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropoxy]carbonyloxybutanoate?

heptadecan-9-yl 4-[2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropoxy]carbonyloxybutanoate has a molecular weight of 751.14 g/mol, XLogP of 13.94, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for heptadecan-9-yl 4-[2-methyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]carbonyloxypropoxy]carbonyloxybutanoate is sourced from PubChem (CID 177257165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).