2-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione

C27H37NO3 — CID 166991356

IUPAC2-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione
SMILESCC(C)(O)CCCCC1CCC2/C(=C/CN3C(=O)c4ccccc4C3=O)CCCC12C
InChIInChI=1S/C27H37NO3/c1-26(2,31)16-7-6-10-20-13-14-23-19(9-8-17-27(20,23)3)15-18-28-24(29)21-11-4-5-12-22(21)25(28)30/h4-5,11-12,15,20,23,31H,6-10,13-14,16-18H2,1-3H3/b19-15+
InChIKeyNBHXXCIPFFHZEU-XDJHFCHBSA-N
MW423.60 g/mol
LogP5.76
Rot. Bonds7

About 2-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione

2-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione (PubChem CID 166991356) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is 2-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione
PubChem CID166991356
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Name2-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione
SMILESCC(C)(O)CCCCC1CCC2/C(=C/CN3C(=O)c4ccccc4C3=O)CCCC12C
InChIInChI=1S/C27H37NO3/c1-26(2,31)16-7-6-10-20-13-14-23-19(9-8-17-27(20,23)3)15-18-28-24(29)21-11-4-5-12-22(21)25(28)30/h4-5,11-12,15,20,23,31H,6-10,13-14,16-18H2,1-3H3/b19-15+
InChIKeyNBHXXCIPFFHZEU-XDJHFCHBSA-N
XLogP5.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione (CID 166991356) is 2-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione is CC(C)(O)CCCCC1CCC2/C(=C/CN3C(=O)c4ccccc4C3=O)CCCC12C.
What is the InChIKey of 2-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione?
The InChIKey is NBHXXCIPFFHZEU-XDJHFCHBSA-N. The full InChI is InChI=1S/C27H37NO3/c1-26(2,31)16-7-6-10-20-13-14-23-19(9-8-17-27(20,23)3)15-18-28-24(29)21-11-4-5-12-22(21)25(28)30/h4-5,11-12,15,20,23,31H,6-10,13-14,16-18H2,1-3H3/b19-15+.
What are the key properties of 2-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione?
2-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione has a molecular weight of 423.60 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 166991356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).