(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3,6-dimethylocta-3,6-dienoate

C40H64O2 — CID 163128786

About (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3,6-dimethylocta-3,6-dienoate

(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3,6-dimethylocta-3,6-dienoate (PubChem CID 163128786) has the molecular formula C40H64O2 and a molecular weight of 576.95 g/mol. Its IUPAC name is (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3,6-dimethylocta-3,6-dienoate.

Molecular Properties

• Compound Name: (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3,6-dimethylocta-3,6-dienoate
• PubChem CID: 163128786
• Molecular Formula: C40H64O2
• Molecular Weight: 576.95 g/mol
• Exact Mass: 576.49
• IUPAC Name: (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3,6-dimethylocta-3,6-dienoate
• SMILES: CC=C(C)CC=C(C)CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4=CC(C)(C)CCC4(C)CCC23C)C1(C)C
• InChI: InChI=1S/C40H64O2/c1-12-27(2)13-14-28(3)25-34(41)42-33-18-19-38(9)31(36(33,6)7)17-20-40(11)32(38)16-15-29-30-26-35(4,5)21-22-37(30,8)23-24-39(29,40)10/h12,14,26,29,31-33H,13,15-25H2,1-11H3
• InChIKey: FIFRCGVXRWQWJW-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.95
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3,6-dimethylocta-3,6-dienoate?

The IUPAC name of (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3,6-dimethylocta-3,6-dienoate (CID 163128786) is (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3,6-dimethylocta-3,6-dienoate.

What is the SMILES notation for (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3,6-dimethylocta-3,6-dienoate?

The canonical SMILES for (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3,6-dimethylocta-3,6-dienoate is CC=C(C)CC=C(C)CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4=CC(C)(C)CCC4(C)CCC23C)C1(C)C.

What is the InChIKey of (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3,6-dimethylocta-3,6-dienoate?

The InChIKey is FIFRCGVXRWQWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64O2/c1-12-27(2)13-14-28(3)25-34(41)42-33-18-19-38(9)31(36(33,6)7)17-20-40(11)32(38)16-15-29-30-26-35(4,5)21-22-37(30,8)23-24-39(29,40)10/h12,14,26,29,31-33H,13,15-25H2,1-11H3.

What are the key properties of (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3,6-dimethylocta-3,6-dienoate?

(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3,6-dimethylocta-3,6-dienoate has a molecular weight of 576.95 g/mol, XLogP of 11.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3,6-dimethylocta-3,6-dienoate is sourced from PubChem (CID 163128786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).