2-[(E)-6-(1,3-dioxolan-2-yl)-3-methylhex-2-enyl]isoindole-1,3-dione

C18H21NO4 — CID 10543352

IUPAC2-[(E)-6-(1,3-dioxolan-2-yl)-3-methylhex-2-enyl]isoindole-1,3-dione
SMILESC/C(=C\CN1C(=O)c2ccccc2C1=O)CCCC1OCCO1
InChIInChI=1S/C18H21NO4/c1-13(5-4-8-16-22-11-12-23-16)9-10-19-17(20)14-6-2-3-7-15(14)18(19)21/h2-3,6-7,9,16H,4-5,8,10-12H2,1H3/b13-9+
InChIKeyMXDZTTDVVUNTOP-UKTHLTGXSA-N
MW315.37 g/mol
LogP2.77
Rot. Bonds6

About 2-[(E)-6-(1,3-dioxolan-2-yl)-3-methylhex-2-enyl]isoindole-1,3-dione

2-[(E)-6-(1,3-dioxolan-2-yl)-3-methylhex-2-enyl]isoindole-1,3-dione (PubChem CID 10543352) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[(E)-6-(1,3-dioxolan-2-yl)-3-methylhex-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-6-(1,3-dioxolan-2-yl)-3-methylhex-2-enyl]isoindole-1,3-dione
PubChem CID10543352
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-[(E)-6-(1,3-dioxolan-2-yl)-3-methylhex-2-enyl]isoindole-1,3-dione
SMILESC/C(=C\CN1C(=O)c2ccccc2C1=O)CCCC1OCCO1
InChIInChI=1S/C18H21NO4/c1-13(5-4-8-16-22-11-12-23-16)9-10-19-17(20)14-6-2-3-7-15(14)18(19)21/h2-3,6-7,9,16H,4-5,8,10-12H2,1H3/b13-9+
InChIKeyMXDZTTDVVUNTOP-UKTHLTGXSA-N
XLogP2.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(E)-6-(1,3-dioxolan-2-yl)-3-methylhex-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-6-(1,3-dioxolan-2-yl)-3-methylhex-2-enyl]isoindole-1,3-dione (CID 10543352) is 2-[(E)-6-(1,3-dioxolan-2-yl)-3-methylhex-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-6-(1,3-dioxolan-2-yl)-3-methylhex-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-6-(1,3-dioxolan-2-yl)-3-methylhex-2-enyl]isoindole-1,3-dione is C/C(=C\CN1C(=O)c2ccccc2C1=O)CCCC1OCCO1.
What is the InChIKey of 2-[(E)-6-(1,3-dioxolan-2-yl)-3-methylhex-2-enyl]isoindole-1,3-dione?
The InChIKey is MXDZTTDVVUNTOP-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H21NO4/c1-13(5-4-8-16-22-11-12-23-16)9-10-19-17(20)14-6-2-3-7-15(14)18(19)21/h2-3,6-7,9,16H,4-5,8,10-12H2,1H3/b13-9+.
What are the key properties of 2-[(E)-6-(1,3-dioxolan-2-yl)-3-methylhex-2-enyl]isoindole-1,3-dione?
2-[(E)-6-(1,3-dioxolan-2-yl)-3-methylhex-2-enyl]isoindole-1,3-dione has a molecular weight of 315.37 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-6-(1,3-dioxolan-2-yl)-3-methylhex-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 10543352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).