2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C33H40O — CID 139868056

About 2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868056) has the molecular formula C33H40O and a molecular weight of 452.68 g/mol. Its IUPAC name is 2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139868056
• Molecular Formula: C33H40O
• Molecular Weight: 452.68 g/mol
• Exact Mass: 452.31
• IUPAC Name: 2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C/C=C/CCC1CCC2CC(c3ccc(C#Cc4ccc(OC/C=C/C)cc4)cc3)CCC2C1
• InChI: InChI=1S/C33H40O/c1-3-5-7-8-28-13-18-32-25-31(20-19-30(32)24-28)29-16-11-26(12-17-29)9-10-27-14-21-33(22-15-27)34-23-6-4-2/h3-6,11-12,14-17,21-22,28,30-32H,7-8,13,18-20,23-25H2,1-2H3/b5-3+,6-4+
• InChIKey: UKHWRMANRXHAAZ-GGWOSOGESA-N
• XLogP: 8.70
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.68
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868056) is 2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/CCC1CCC2CC(c3ccc(C#Cc4ccc(OC/C=C/C)cc4)cc3)CCC2C1.

What is the InChIKey of 2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is UKHWRMANRXHAAZ-GGWOSOGESA-N. The full InChI is InChI=1S/C33H40O/c1-3-5-7-8-28-13-18-32-25-31(20-19-30(32)24-28)29-16-11-26(12-17-29)9-10-27-14-21-33(22-15-27)34-23-6-4-2/h3-6,11-12,14-17,21-22,28,30-32H,7-8,13,18-20,23-25H2,1-2H3/b5-3+,6-4+.

What are the key properties of 2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 452.68 g/mol, XLogP of 8.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[(E)-but-2-enoxy]phenyl]ethynyl]phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).