[7,12,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12-dienoate

C47H78O2 — CID 162970226

About [7,12,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12-dienoate

[7,12,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12-dienoate (PubChem CID 162970226) has the molecular formula C47H78O2 and a molecular weight of 675.14 g/mol. Its IUPAC name is [7,12,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [7,12,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12-dienoate
• PubChem CID: 162970226
• Molecular Formula: C47H78O2
• Molecular Weight: 675.14 g/mol
• Exact Mass: 674.60
• IUPAC Name: [7,12,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12-dienoate
• SMILES: CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC23CC24CCC2(C)C(C(C)CCC=C(C)C)CCC2(C)C4CCC3C1C
• InChI: InChI=1S/C47H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-43(48)49-41-30-32-46-35-47(46)34-33-44(6)39(37(4)25-23-24-36(2)3)29-31-45(44,7)42(47)28-27-40(46)38(41)5/h12-13,15-16,24,37-42H,8-11,14,17-23,25-35H2,1-7H3
• InChIKey: RTEKFBQBHWTJQG-UHFFFAOYSA-N
• XLogP: 14.14
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.14
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 [7,12,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12-dienoate?

The IUPAC name of [7,12,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12-dienoate (CID 162970226) is [7,12,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12-dienoate.

What is the SMILES notation for [7,12,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12-dienoate?

The canonical SMILES for [7,12,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC23CC24CCC2(C)C(C(C)CCC=C(C)C)CCC2(C)C4CCC3C1C.

What is the InChIKey of [7,12,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12-dienoate?

The InChIKey is RTEKFBQBHWTJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-43(48)49-41-30-32-46-35-47(46)34-33-44(6)39(37(4)25-23-24-36(2)3)29-31-45(44,7)42(47)28-27-40(46)38(41)5/h12-13,15-16,24,37-42H,8-11,14,17-23,25-35H2,1-7H3.

What are the key properties of [7,12,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12-dienoate?

[7,12,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12-dienoate has a molecular weight of 675.14 g/mol, XLogP of 14.14, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [7,12,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12-dienoate is sourced from PubChem (CID 162970226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).