2-[(2Z,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3a,7a-dihydroisoindole-1,3-dione

C16H17NO2 — CID 130418101

IUPAC2-[(2Z,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3a,7a-dihydroisoindole-1,3-dione
SMILESC=C/C=C(C)\C(=C\C)N1C(=O)C2C=CC=CC2C1=O
InChIInChI=1S/C16H17NO2/c1-4-8-11(3)14(5-2)17-15(18)12-9-6-7-10-13(12)16(17)19/h4-10,12-13H,1H2,2-3H3/b11-8-,14-5-
InChIKeyKRYOVSPUJIPCIZ-UMXNAHBMSA-N
MW255.32 g/mol
LogP2.75
Rot. Bonds3

About 2-[(2Z,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3a,7a-dihydroisoindole-1,3-dione

2-[(2Z,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3a,7a-dihydroisoindole-1,3-dione (PubChem CID 130418101) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[(2Z,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3a,7a-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2Z,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3a,7a-dihydroisoindole-1,3-dione
PubChem CID130418101
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name2-[(2Z,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3a,7a-dihydroisoindole-1,3-dione
SMILESC=C/C=C(C)\C(=C\C)N1C(=O)C2C=CC=CC2C1=O
InChIInChI=1S/C16H17NO2/c1-4-8-11(3)14(5-2)17-15(18)12-9-6-7-10-13(12)16(17)19/h4-10,12-13H,1H2,2-3H3/b11-8-,14-5-
InChIKeyKRYOVSPUJIPCIZ-UMXNAHBMSA-N
XLogP2.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3a,7a-dihydroisoindole-1,3-dione?
The IUPAC name of 2-[(2Z,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3a,7a-dihydroisoindole-1,3-dione (CID 130418101) is 2-[(2Z,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3a,7a-dihydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(2Z,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3a,7a-dihydroisoindole-1,3-dione?
The canonical SMILES for 2-[(2Z,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3a,7a-dihydroisoindole-1,3-dione is C=C/C=C(C)\C(=C\C)N1C(=O)C2C=CC=CC2C1=O.
What is the InChIKey of 2-[(2Z,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3a,7a-dihydroisoindole-1,3-dione?
The InChIKey is KRYOVSPUJIPCIZ-UMXNAHBMSA-N. The full InChI is InChI=1S/C16H17NO2/c1-4-8-11(3)14(5-2)17-15(18)12-9-6-7-10-13(12)16(17)19/h4-10,12-13H,1H2,2-3H3/b11-8-,14-5-.
What are the key properties of 2-[(2Z,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3a,7a-dihydroisoindole-1,3-dione?
2-[(2Z,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3a,7a-dihydroisoindole-1,3-dione has a molecular weight of 255.32 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4Z)-4-methylhepta-2,4,6-trien-3-yl]-3a,7a-dihydroisoindole-1,3-dione is sourced from PubChem (CID 130418101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).