2-methyl-7a-(2-prop-1-enoxyethyl)-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione

C14H21NO3 — CID 150387285

IUPAC2-methyl-7a-(2-prop-1-enoxyethyl)-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione
SMILESCC=COCCC12CCCCC1C(=O)N(C)C2=O
InChIInChI=1S/C14H21NO3/c1-3-9-18-10-8-14-7-5-4-6-11(14)12(16)15(2)13(14)17/h3,9,11H,4-8,10H2,1-2H3
InChIKeyHAYNCRUKEPXYJW-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.10
Rot. Bonds4

About 2-methyl-7a-(2-prop-1-enoxyethyl)-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione

2-methyl-7a-(2-prop-1-enoxyethyl)-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione (PubChem CID 150387285) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-methyl-7a-(2-prop-1-enoxyethyl)-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-7a-(2-prop-1-enoxyethyl)-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione
PubChem CID150387285
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-methyl-7a-(2-prop-1-enoxyethyl)-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione
SMILESCC=COCCC12CCCCC1C(=O)N(C)C2=O
InChIInChI=1S/C14H21NO3/c1-3-9-18-10-8-14-7-5-4-6-11(14)12(16)15(2)13(14)17/h3,9,11H,4-8,10H2,1-2H3
InChIKeyHAYNCRUKEPXYJW-UHFFFAOYSA-N
XLogP2.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-methyl-7a-(2-prop-1-enoxyethyl)-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione with MolForge

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Related Compounds

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3-(2-cyclopentyloxyethyl)-2-propyl-1,3-diazaspiro[4.4]nonan-4-one
CID 83264491
3-imino-2-methyl-3a,4,5,6,7,7a-hexahydroisoindol-1-one
CID 90994195
2-[3-[(E)-prop-1-enoxy]propyl]thiolane
CID 176603325
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7a-(2-prop-1-enoxyethyl)-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione?
The IUPAC name of 2-methyl-7a-(2-prop-1-enoxyethyl)-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione (CID 150387285) is 2-methyl-7a-(2-prop-1-enoxyethyl)-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-7a-(2-prop-1-enoxyethyl)-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione?
The canonical SMILES for 2-methyl-7a-(2-prop-1-enoxyethyl)-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione is CC=COCCC12CCCCC1C(=O)N(C)C2=O.
What is the InChIKey of 2-methyl-7a-(2-prop-1-enoxyethyl)-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione?
The InChIKey is HAYNCRUKEPXYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-9-18-10-8-14-7-5-4-6-11(14)12(16)15(2)13(14)17/h3,9,11H,4-8,10H2,1-2H3.
What are the key properties of 2-methyl-7a-(2-prop-1-enoxyethyl)-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione?
2-methyl-7a-(2-prop-1-enoxyethyl)-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione has a molecular weight of 251.33 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7a-(2-prop-1-enoxyethyl)-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 150387285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).