(4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate

C29H36O3 — CID 139869709

About (4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate

(4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (PubChem CID 139869709) has the molecular formula C29H36O3 and a molecular weight of 432.60 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate.

Molecular Properties

• Compound Name: (4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
• PubChem CID: 139869709
• Molecular Formula: C29H36O3
• Molecular Weight: 432.60 g/mol
• Exact Mass: 432.27
• IUPAC Name: (4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
• SMILES: C/C=C/CCC1CCC2CC(c3ccc(C(=O)Oc4ccc(OC)cc4)cc3)CCC2C1
• InChI: InChI=1S/C29H36O3/c1-3-4-5-6-21-7-8-26-20-25(14-13-24(26)19-21)22-9-11-23(12-10-22)29(30)32-28-17-15-27(31-2)16-18-28/h3-4,9-12,15-18,21,24-26H,5-8,13-14,19-20H2,1-2H3/b4-3+
• InChIKey: VFPHIHCSAVEQQC-ONEGZZNKSA-N
• XLogP: 7.57
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.60
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?

The IUPAC name of (4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (CID 139869709) is (4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate.

What is the SMILES notation for (4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?

The canonical SMILES for (4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate is C/C=C/CCC1CCC2CC(c3ccc(C(=O)Oc4ccc(OC)cc4)cc3)CCC2C1.

What is the InChIKey of (4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?

The InChIKey is VFPHIHCSAVEQQC-ONEGZZNKSA-N. The full InChI is InChI=1S/C29H36O3/c1-3-4-5-6-21-7-8-26-20-25(14-13-24(26)19-21)22-9-11-23(12-10-22)29(30)32-28-17-15-27(31-2)16-18-28/h3-4,9-12,15-18,21,24-26H,5-8,13-14,19-20H2,1-2H3/b4-3+.

What are the key properties of (4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?

(4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate has a molecular weight of 432.60 g/mol, XLogP of 7.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate is sourced from PubChem (CID 139869709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).