15-(5-ethyl-6-methylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol

C29H46O2 — CID 162920919

About 15-(5-ethyl-6-methylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol

15-(5-ethyl-6-methylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol (PubChem CID 162920919) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is 15-(5-ethyl-6-methylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol.

Molecular Properties

• Compound Name: 15-(5-ethyl-6-methylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol
• PubChem CID: 162920919
• Molecular Formula: C29H46O2
• Molecular Weight: 426.69 g/mol
• Exact Mass: 426.35
• IUPAC Name: 15-(5-ethyl-6-methylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol
• SMILES: CCC(C=CC(C)C1CCC2C3=CC4OC45CC(O)CCC5(C)C3CCC21C)C(C)C
• InChI: InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26-29(31-26)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30H,7,10-15,17H2,1-6H3
• InChIKey: LVXJNUXICMTKGS-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 32.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.69
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-(5-ethyl-6-methylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol?

The IUPAC name of 15-(5-ethyl-6-methylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol (CID 162920919) is 15-(5-ethyl-6-methylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol.

What is the SMILES notation for 15-(5-ethyl-6-methylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol?

The canonical SMILES for 15-(5-ethyl-6-methylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol is CCC(C=CC(C)C1CCC2C3=CC4OC45CC(O)CCC5(C)C3CCC21C)C(C)C.

What is the InChIKey of 15-(5-ethyl-6-methylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol?

The InChIKey is LVXJNUXICMTKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26-29(31-26)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30H,7,10-15,17H2,1-6H3.

What are the key properties of 15-(5-ethyl-6-methylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol?

15-(5-ethyl-6-methylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol has a molecular weight of 426.69 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(5-ethyl-6-methylhept-3-en-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol is sourced from PubChem (CID 162920919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).