[(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] acetate

C28H40O4 — CID 10194959

About [(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] acetate

[(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] acetate (PubChem CID 10194959) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is [(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] acetate.

Molecular Properties

• Compound Name: [(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] acetate
• PubChem CID: 10194959
• Molecular Formula: C28H40O4
• Molecular Weight: 440.62 g/mol
• Exact Mass: 440.29
• IUPAC Name: [(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] acetate
• SMILES: C=C1/C(=C\C=C2/CCCC3(C)C(C/C=C/C(OC(C)=O)C4CC4)CCC23)CC(O)CC1O
• InChI: InChI=1S/C28H40O4/c1-18-22(16-24(30)17-26(18)31)12-9-20-6-5-15-28(3)23(13-14-25(20)28)7-4-8-27(21-10-11-21)32-19(2)29/h4,8-9,12,21,23-27,30-31H,1,5-7,10-11,13-17H2,2-3H3/b8-4+,20-9+,22-12-
• InChIKey: TYIJLZMZJSNGRX-JETBMICMSA-N
• XLogP: 5.42
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.62
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] acetate?

The IUPAC name of [(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] acetate (CID 10194959) is [(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] acetate.

What is the SMILES notation for [(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] acetate?

The canonical SMILES for [(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] acetate is C=C1/C(=C\C=C2/CCCC3(C)C(C/C=C/C(OC(C)=O)C4CC4)CCC23)CC(O)CC1O.

What is the InChIKey of [(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] acetate?

The InChIKey is TYIJLZMZJSNGRX-JETBMICMSA-N. The full InChI is InChI=1S/C28H40O4/c1-18-22(16-24(30)17-26(18)31)12-9-20-6-5-15-28(3)23(13-14-25(20)28)7-4-8-27(21-10-11-21)32-19(2)29/h4,8-9,12,21,23-27,30-31H,1,5-7,10-11,13-17H2,2-3H3/b8-4+,20-9+,22-12-.

What are the key properties of [(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] acetate?

[(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] acetate has a molecular weight of 440.62 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] acetate is sourced from PubChem (CID 10194959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).