2-[3-(hydroxymethyl)pentan-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H21NO3 — CID 55082071

IUPAC2-[3-(hydroxymethyl)pentan-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC(CC)(CO)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C14H21NO3/c1-3-14(4-2,9-16)15-12(17)10-7-5-6-8-11(10)13(15)18/h5-6,10-11,16H,3-4,7-9H2,1-2H3
InChIKeyUPCAVCVIWHEHMO-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.49
Rot. Bonds4

About 2-[3-(hydroxymethyl)pentan-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[3-(hydroxymethyl)pentan-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 55082071) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)pentan-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)pentan-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID55082071
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[3-(hydroxymethyl)pentan-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC(CC)(CO)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C14H21NO3/c1-3-14(4-2,9-16)15-12(17)10-7-5-6-8-11(10)13(15)18/h5-6,10-11,16H,3-4,7-9H2,1-2H3
InChIKeyUPCAVCVIWHEHMO-UHFFFAOYSA-N
XLogP1.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-(hydroxymethyl)pentan-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-(hydroxymethyl)pentan-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 55082071) is 2-[3-(hydroxymethyl)pentan-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-(hydroxymethyl)pentan-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-(hydroxymethyl)pentan-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCC(CC)(CO)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-[3-(hydroxymethyl)pentan-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is UPCAVCVIWHEHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-14(4-2,9-16)15-12(17)10-7-5-6-8-11(10)13(15)18/h5-6,10-11,16H,3-4,7-9H2,1-2H3.
What are the key properties of 2-[3-(hydroxymethyl)pentan-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[3-(hydroxymethyl)pentan-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 251.33 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)pentan-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 55082071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).