6-(1-hydroxybutyl)-2-methyl-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione

C14H19NO3 — CID 56601043

IUPAC6-(1-hydroxybutyl)-2-methyl-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione
SMILESC=C1C(C(O)CCC)=CCC2C(=O)N(C)C(=O)C12
InChIInChI=1S/C14H19NO3/c1-4-5-11(16)9-6-7-10-12(8(9)2)14(18)15(3)13(10)17/h6,10-12,16H,2,4-5,7H2,1,3H3
InChIKeyXNZBFUVKMQNHPT-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.26
Rot. Bonds3

About 6-(1-hydroxybutyl)-2-methyl-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione

6-(1-hydroxybutyl)-2-methyl-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione (PubChem CID 56601043) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-(1-hydroxybutyl)-2-methyl-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name6-(1-hydroxybutyl)-2-methyl-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione
PubChem CID56601043
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name6-(1-hydroxybutyl)-2-methyl-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione
SMILESC=C1C(C(O)CCC)=CCC2C(=O)N(C)C(=O)C12
InChIInChI=1S/C14H19NO3/c1-4-5-11(16)9-6-7-10-12(8(9)2)14(18)15(3)13(10)17/h6,10-12,16H,2,4-5,7H2,1,3H3
InChIKeyXNZBFUVKMQNHPT-UHFFFAOYSA-N
XLogP1.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(1-hydroxybutyl)-2-methyl-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-2,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23947578
(3aS,4R,7aR)-4-(hydroxymethyl)-5-[(1R)-1-hydroxypentyl]-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 24002938
(3aS,4R,7aR)-5-ethenyl-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23730762
(3aS,4S,7aR)-6-hexyl-4-[(1R)-1-hydroxyhexyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 101452079
(3aS,4S,7aR)-6-hexyl-4-[(1S)-1-hydroxyhexyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 101452080
(3aR,8S,9aR,9bS)-8-methoxy-2-methyl-3a,4,8,9,9a,9b-hexahydrobenzo[e]isoindole-1,3-dione
CID 101942348
(3aR,4S,7aS)-5-ethenyl-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 102401333

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxybutyl)-2-methyl-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of 6-(1-hydroxybutyl)-2-methyl-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione (CID 56601043) is 6-(1-hydroxybutyl)-2-methyl-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for 6-(1-hydroxybutyl)-2-methyl-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for 6-(1-hydroxybutyl)-2-methyl-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione is C=C1C(C(O)CCC)=CCC2C(=O)N(C)C(=O)C12.
What is the InChIKey of 6-(1-hydroxybutyl)-2-methyl-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is XNZBFUVKMQNHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-5-11(16)9-6-7-10-12(8(9)2)14(18)15(3)13(10)17/h6,10-12,16H,2,4-5,7H2,1,3H3.
What are the key properties of 6-(1-hydroxybutyl)-2-methyl-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione?
6-(1-hydroxybutyl)-2-methyl-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 249.31 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxybutyl)-2-methyl-7-methylidene-4,7a-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 56601043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).