2-[(E)-4-methylhex-4-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C15H23NO2 — CID 11334177

IUPAC2-[(E)-4-methylhex-4-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC/C=C(\C)CCCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C15H23NO2/c1-3-11(2)7-6-10-16-14(17)12-8-4-5-9-13(12)15(16)18/h3,12-13H,4-10H2,1-2H3/b11-3+
InChIKeyLJCNKYFATJETJX-QDEBKDIKSA-N
MW249.35 g/mol
LogP2.91
Rot. Bonds4

About 2-[(E)-4-methylhex-4-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[(E)-4-methylhex-4-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 11334177) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-[(E)-4-methylhex-4-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-4-methylhex-4-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID11334177
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-[(E)-4-methylhex-4-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC/C=C(\C)CCCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C15H23NO2/c1-3-11(2)7-6-10-16-14(17)12-8-4-5-9-13(12)15(16)18/h3,12-13H,4-10H2,1-2H3/b11-3+
InChIKeyLJCNKYFATJETJX-QDEBKDIKSA-N
XLogP2.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.91
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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Related Compounds

4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
CID 103979570
(3aR,7aS)-2-(4-bromobutyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 90477926
2-[3-(2-hydroxyethoxy)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 114171092
2-[5-(dimethylamino)pentyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 177117724
(3aS,7aR)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 66795170
(4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione
CID 131855842
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethyl-trimethylazanium
CID 92541593
2-(4-chlorobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512946
3-pentyl-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 121221286
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-propan-2-ylbutanamide
CID 8817641
2-(5-chloropentyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512967
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanamide
CID 114513836

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-methylhex-4-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[(E)-4-methylhex-4-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 11334177) is 2-[(E)-4-methylhex-4-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-4-methylhex-4-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(E)-4-methylhex-4-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is C/C=C(\C)CCCN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-[(E)-4-methylhex-4-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is LJCNKYFATJETJX-QDEBKDIKSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-11(2)7-6-10-16-14(17)12-8-4-5-9-13(12)15(16)18/h3,12-13H,4-10H2,1-2H3/b11-3+.
What are the key properties of 2-[(E)-4-methylhex-4-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[(E)-4-methylhex-4-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 249.35 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-methylhex-4-enyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 11334177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).