(6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl) 3-methylbut-2-enoate

C26H38O5 — CID 162890537

About (6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl) 3-methylbut-2-enoate

(6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl) 3-methylbut-2-enoate (PubChem CID 162890537) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is (6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl) 3-methylbut-2-enoate.

Molecular Properties

• Compound Name: (6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl) 3-methylbut-2-enoate
• PubChem CID: 162890537
• Molecular Formula: C26H38O5
• Molecular Weight: 430.59 g/mol
• Exact Mass: 430.27
• IUPAC Name: (6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl) 3-methylbut-2-enoate
• SMILES: C=C1CCC=C(C)CCC(C(C)C)C2C1OC1OC(C)C(=O)C(OC(=O)C=C(C)C)C12
• InChI: InChI=1S/C26H38O5/c1-14(2)13-20(27)30-25-22-21-19(15(3)4)12-11-16(5)9-8-10-17(6)24(21)31-26(22)29-18(7)23(25)28/h9,13,15,18-19,21-22,24-26H,6,8,10-12H2,1-5,7H3
• InChIKey: JRRSUVCGCJXBHH-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.59
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl) 3-methylbut-2-enoate?

The IUPAC name of (6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl) 3-methylbut-2-enoate (CID 162890537) is (6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl) 3-methylbut-2-enoate.

What is the SMILES notation for (6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl) 3-methylbut-2-enoate?

The canonical SMILES for (6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl) 3-methylbut-2-enoate is C=C1CCC=C(C)CCC(C(C)C)C2C1OC1OC(C)C(=O)C(OC(=O)C=C(C)C)C12.

What is the InChIKey of (6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl) 3-methylbut-2-enoate?

The InChIKey is JRRSUVCGCJXBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O5/c1-14(2)13-20(27)30-25-22-21-19(15(3)4)12-11-16(5)9-8-10-17(6)24(21)31-26(22)29-18(7)23(25)28/h9,13,15,18-19,21-22,24-26H,6,8,10-12H2,1-5,7H3.

What are the key properties of (6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl) 3-methylbut-2-enoate?

(6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl) 3-methylbut-2-enoate has a molecular weight of 430.59 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6,14-dimethyl-2-methylidene-13-oxo-9-propan-2-yl-15,17-dioxatricyclo[8.7.0.011,16]heptadec-5-en-12-yl) 3-methylbut-2-enoate is sourced from PubChem (CID 162890537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).