16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate

C72H136O4 — CID 71587394

About 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate

16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate (PubChem CID 71587394) has the molecular formula C72H136O4 and a molecular weight of 1065.88 g/mol. Its IUPAC name is 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate.

Molecular Properties

• Compound Name: 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate
• PubChem CID: 71587394
• Molecular Formula: C72H136O4
• Molecular Weight: 1065.88 g/mol
• Exact Mass: 1065.04
• IUPAC Name: 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate
• SMILES: CCCCCCC1C=CC(CCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C)C(C=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C)C1CCCCCC
• InChI: InChI=1S/C72H136O4/c1-7-9-11-45-55-67-61-62-68(56-46-37-34-40-50-60-72(74)76-64-52-42-33-26-22-18-14-16-20-24-29-36-44-54-66(5)6)70(69(67)57-47-12-10-8-2)58-48-38-30-27-31-39-49-59-71(73)75-63-51-41-32-25-21-17-13-15-19-23-28-35-43-53-65(3)4/h48,58,61-62,65-70H,7-47,49-57,59-60,63-64H2,1-6H3
• InChIKey: VRACDWUCKIDHCO-UHFFFAOYSA-N
• XLogP: 24.30
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 59
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.88
LogP ≤ 5	24.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate?

The IUPAC name of 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate (CID 71587394) is 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate.

What is the SMILES notation for 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate?

The canonical SMILES for 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate is CCCCCCC1C=CC(CCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C)C(C=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C)C1CCCCCC.

What is the InChIKey of 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate?

The InChIKey is VRACDWUCKIDHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H136O4/c1-7-9-11-45-55-67-61-62-68(56-46-37-34-40-50-60-72(74)76-64-52-42-33-26-22-18-14-16-20-24-29-36-44-54-66(5)6)70(69(67)57-47-12-10-8-2)58-48-38-30-27-31-39-49-59-71(73)75-63-51-41-32-25-21-17-13-15-19-23-28-35-43-53-65(3)4/h48,58,61-62,65-70H,7-47,49-57,59-60,63-64H2,1-6H3.

What are the key properties of 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate?

16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate has a molecular weight of 1065.88 g/mol, XLogP of 24.30, 59 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-methylheptadecyl 10-[5,6-dihexyl-2-[8-(16-methylheptadecoxy)-8-oxooctyl]cyclohex-3-en-1-yl]dec-9-enoate is sourced from PubChem (CID 71587394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).