2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-6-(4-but-3-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C30H42F2O — CID 139869837

About 2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-6-(4-but-3-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-6-(4-but-3-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139869837) has the molecular formula C30H42F2O and a molecular weight of 456.66 g/mol. Its IUPAC name is 2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-6-(4-but-3-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-6-(4-but-3-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139869837
• Molecular Formula: C30H42F2O
• Molecular Weight: 456.66 g/mol
• Exact Mass: 456.32
• IUPAC Name: 2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-6-(4-but-3-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCCC1CCC(C2CCC3CC(c4ccc(OC/C=C/C)c(F)c4F)CCC3C2)CC1
• InChI: InChI=1S/C30H42F2O/c1-3-5-7-21-8-10-22(11-9-21)23-12-13-25-20-26(15-14-24(25)19-23)27-16-17-28(30(32)29(27)31)33-18-6-4-2/h3-4,6,16-17,21-26H,1,5,7-15,18-20H2,2H3/b6-4+
• InChIKey: UEZARNQCKFZMEE-GQCTYLIASA-N
• XLogP: 8.99
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.66
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-6-(4-but-3-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139869837) is 2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-6-(4-but-3-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-6-(4-but-3-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCCC1CCC(C2CCC3CC(c4ccc(OC/C=C/C)c(F)c4F)CCC3C2)CC1.

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

The InChIKey is UEZARNQCKFZMEE-GQCTYLIASA-N. The full InChI is InChI=1S/C30H42F2O/c1-3-5-7-21-8-10-22(11-9-21)23-12-13-25-20-26(15-14-24(25)19-23)27-16-17-28(30(32)29(27)31)33-18-6-4-2/h3-4,6,16-17,21-26H,1,5,7-15,18-20H2,2H3/b6-4+.

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

2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-6-(4-but-3-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 456.66 g/mol, XLogP of 8.99, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-but-2-enoxy]-2,3-difluorophenyl]-6-(4-but-3-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139869837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).