2-[(1-hydroxy-3-methylcyclohexyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C16H25NO3 — CID 65121224

IUPAC2-[(1-hydroxy-3-methylcyclohexyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCCC(O)(CN2C(=O)C3CCCCC3C2=O)C1
InChIInChI=1S/C16H25NO3/c1-11-5-4-8-16(20,9-11)10-17-14(18)12-6-2-3-7-13(12)15(17)19/h11-13,20H,2-10H2,1H3
InChIKeyHYZMATFDYJGKMU-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.10
Rot. Bonds2

About 2-[(1-hydroxy-3-methylcyclohexyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[(1-hydroxy-3-methylcyclohexyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 65121224) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[(1-hydroxy-3-methylcyclohexyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1-hydroxy-3-methylcyclohexyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID65121224
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-[(1-hydroxy-3-methylcyclohexyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCCC(O)(CN2C(=O)C3CCCCC3C2=O)C1
InChIInChI=1S/C16H25NO3/c1-11-5-4-8-16(20,9-11)10-17-14(18)12-6-2-3-7-13(12)15(17)19/h11-13,20H,2-10H2,1H3
InChIKeyHYZMATFDYJGKMU-UHFFFAOYSA-N
XLogP2.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-3-methylcyclohexyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[(1-hydroxy-3-methylcyclohexyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 65121224) is 2-[(1-hydroxy-3-methylcyclohexyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(1-hydroxy-3-methylcyclohexyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(1-hydroxy-3-methylcyclohexyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCCC(O)(CN2C(=O)C3CCCCC3C2=O)C1.
What is the InChIKey of 2-[(1-hydroxy-3-methylcyclohexyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is HYZMATFDYJGKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11-5-4-8-16(20,9-11)10-17-14(18)12-6-2-3-7-13(12)15(17)19/h11-13,20H,2-10H2,1H3.
What are the key properties of 2-[(1-hydroxy-3-methylcyclohexyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[(1-hydroxy-3-methylcyclohexyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 279.38 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-3-methylcyclohexyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 65121224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).