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

C30H36O2 — CID 139870463

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

[4-[(E)-pent-3-enyl]phenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (PubChem CID 139870463) has the molecular formula C30H36O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is [4-[(E)-pent-3-enyl]phenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

Molecular Properties

• Compound Name: [4-[(E)-pent-3-enyl]phenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
• PubChem CID: 139870463
• Molecular Formula: C30H36O2
• Molecular Weight: 428.62 g/mol
• Exact Mass: 428.27
• IUPAC Name: [4-[(E)-pent-3-enyl]phenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
• SMILES: C=CC1CCC2CC(c3ccc(C(=O)Oc4ccc(CC/C=C/C)cc4)cc3)CCC2C1
• InChI: InChI=1S/C30H36O2/c1-3-5-6-7-23-9-18-29(19-10-23)32-30(31)25-14-12-24(13-15-25)27-17-16-26-20-22(4-2)8-11-28(26)21-27/h3-5,9-10,12-15,18-19,22,26-28H,2,6-8,11,16-17,20-21H2,1H3/b5-3+
• InChIKey: HPYJONPNNAAVBY-HWKANZROSA-N
• XLogP: 7.90
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.62
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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

The IUPAC name of [4-[(E)-pent-3-enyl]phenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (CID 139870463) is [4-[(E)-pent-3-enyl]phenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

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

The canonical SMILES for [4-[(E)-pent-3-enyl]phenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is C=CC1CCC2CC(c3ccc(C(=O)Oc4ccc(CC/C=C/C)cc4)cc3)CCC2C1.

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

The InChIKey is HPYJONPNNAAVBY-HWKANZROSA-N. The full InChI is InChI=1S/C30H36O2/c1-3-5-6-7-23-9-18-29(19-10-23)32-30(31)25-14-12-24(13-15-25)27-17-16-26-20-22(4-2)8-11-28(26)21-27/h3-5,9-10,12-15,18-19,22,26-28H,2,6-8,11,16-17,20-21H2,1H3/b5-3+.

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

[4-[(E)-pent-3-enyl]phenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate has a molecular weight of 428.62 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-pent-3-enyl]phenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is sourced from PubChem (CID 139870463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).