5-[(1S,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2,2-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid

C25H40O3 — CID 134232070

About 5-[(1S,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2,2-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid

5-[(1S,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2,2-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid (PubChem CID 134232070) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is 5-[(1S,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2,2-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[(1S,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2,2-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid
• PubChem CID: 134232070
• Molecular Formula: C25H40O3
• Molecular Weight: 388.59 g/mol
• Exact Mass: 388.30
• IUPAC Name: 5-[(1S,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2,2-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid
• SMILES: CC1(C)CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H](CCCCC(=O)O)CC[C@@H]12
• InChI: InChI=1S/C25H40O3/c1-24(2)16-14-21(26)17-20(24)11-10-18-7-6-15-25(3)19(12-13-22(18)25)8-4-5-9-23(27)28/h10-11,19,21-22,26H,4-9,12-17H2,1-3H3,(H,27,28)/b18-10+,20-11-/t19-,21-,22-,25+/m0/s1
• InChIKey: YWTXDTDYQCALKZ-NTKLZEKMSA-N
• XLogP: 6.27
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.59
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2,2-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid?

The IUPAC name of 5-[(1S,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2,2-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid (CID 134232070) is 5-[(1S,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2,2-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid.

What is the SMILES notation for 5-[(1S,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2,2-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid?

The canonical SMILES for 5-[(1S,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2,2-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid is CC1(C)CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H](CCCCC(=O)O)CC[C@@H]12.

What is the InChIKey of 5-[(1S,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2,2-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid?

The InChIKey is YWTXDTDYQCALKZ-NTKLZEKMSA-N. The full InChI is InChI=1S/C25H40O3/c1-24(2)16-14-21(26)17-20(24)11-10-18-7-6-15-25(3)19(12-13-22(18)25)8-4-5-9-23(27)28/h10-11,19,21-22,26H,4-9,12-17H2,1-3H3,(H,27,28)/b18-10+,20-11-/t19-,21-,22-,25+/m0/s1.

What are the key properties of 5-[(1S,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2,2-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid?

5-[(1S,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2,2-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid has a molecular weight of 388.59 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2,2-dimethylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid is sourced from PubChem (CID 134232070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).