2-(4-prop-2-enoxyphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C28H40O — CID 139868787

About 2-(4-prop-2-enoxyphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-(4-prop-2-enoxyphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868787) has the molecular formula C28H40O and a molecular weight of 392.63 g/mol. Its IUPAC name is 2-(4-prop-2-enoxyphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-(4-prop-2-enoxyphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139868787
• Molecular Formula: C28H40O
• Molecular Weight: 392.63 g/mol
• Exact Mass: 392.31
• IUPAC Name: 2-(4-prop-2-enoxyphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCOc1ccc(C2CCC3CC(C4CCC(/C=C/C)CC4)CCC3C2)cc1
• InChI: InChI=1S/C28H40O/c1-3-5-21-6-8-22(9-7-21)24-10-12-27-20-25(11-13-26(27)19-24)23-14-16-28(17-15-23)29-18-4-2/h3-5,14-17,21-22,24-27H,2,6-13,18-20H2,1H3/b5-3+
• InChIKey: IMONNPSTMNZSFN-HWKANZROSA-N
• XLogP: 7.93
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.63
LogP ≤ 5	7.93
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-prop-2-enoxyphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-(4-prop-2-enoxyphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868787) is 2-(4-prop-2-enoxyphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-(4-prop-2-enoxyphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-(4-prop-2-enoxyphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCOc1ccc(C2CCC3CC(C4CCC(/C=C/C)CC4)CCC3C2)cc1.

What is the InChIKey of 2-(4-prop-2-enoxyphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is IMONNPSTMNZSFN-HWKANZROSA-N. The full InChI is InChI=1S/C28H40O/c1-3-5-21-6-8-22(9-7-21)24-10-12-27-20-25(11-13-26(27)19-24)23-14-16-28(17-15-23)29-18-4-2/h3-5,14-17,21-22,24-27H,2,6-13,18-20H2,1H3/b5-3+.

What are the key properties of 2-(4-prop-2-enoxyphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-(4-prop-2-enoxyphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 392.63 g/mol, XLogP of 7.93, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-prop-2-enoxyphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).