5-propan-2-yl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H19NO2 — CID 67270130

IUPAC5-propan-2-yl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CCN1C(=O)C2CC=C(C(C)C)CC2C1=O
InChIInChI=1S/C14H19NO2/c1-4-7-15-13(16)11-6-5-10(9(2)3)8-12(11)14(15)17/h4-5,9,11-12H,1,6-8H2,2-3H3
InChIKeyPMVXZRUDAFCUKE-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.15
Rot. Bonds3

About 5-propan-2-yl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

5-propan-2-yl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 67270130) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 5-propan-2-yl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-propan-2-yl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID67270130
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name5-propan-2-yl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CCN1C(=O)C2CC=C(C(C)C)CC2C1=O
InChIInChI=1S/C14H19NO2/c1-4-7-15-13(16)11-6-5-10(9(2)3)8-12(11)14(15)17/h4-5,9,11-12H,1,6-8H2,2-3H3
InChIKeyPMVXZRUDAFCUKE-UHFFFAOYSA-N
XLogP2.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 5-propan-2-yl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-propan-2-yl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 67270130) is 5-propan-2-yl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-propan-2-yl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-propan-2-yl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C=CCN1C(=O)C2CC=C(C(C)C)CC2C1=O.
What is the InChIKey of 5-propan-2-yl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is PMVXZRUDAFCUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-4-7-15-13(16)11-6-5-10(9(2)3)8-12(11)14(15)17/h4-5,9,11-12H,1,6-8H2,2-3H3.
What are the key properties of 5-propan-2-yl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-propan-2-yl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 233.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 67270130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).