6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoate

C14H18NO4- — CID 53448611

IUPAC6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoate
SMILESO=C([O-])CCCCCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C14H19NO4/c16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19/h3-4,10-11H,1-2,5-9H2,(H,16,17)/p-1
InChIKeyIACNEMHLZLHRPW-UHFFFAOYSA-M
MW264.30 g/mol
LogP0.25
Rot. Bonds6

About 6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoate

6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoate (PubChem CID 53448611) has the molecular formula C14H18NO4- and a molecular weight of 264.30 g/mol. Its IUPAC name is 6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoate.

Molecular Properties

Compound Name6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoate
PubChem CID53448611
Molecular FormulaC14H18NO4-
Molecular Weight264.30 g/mol
Exact Mass264.12
IUPAC Name6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoate
SMILESO=C([O-])CCCCCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C14H19NO4/c16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19/h3-4,10-11H,1-2,5-9H2,(H,16,17)/p-1
InChIKeyIACNEMHLZLHRPW-UHFFFAOYSA-M
XLogP0.25
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Butyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 95074
6-(Pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 645904
(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-acetic acid
CID 303581
2-(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-4-methyl-pentanoic acid
CID 4992564
2-Ethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 601567
1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-2H-isoindole-2-hexanoic acid
CID 99727
N-Propyl-4-cyclohexene-1,2-dicarboximide
CID 16236
4-(5-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)butanoic acid
CID 2988517
Tetrahydrophthalimidoethanoic acid
CID 68136603
2-(2-Methylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 5003903
3-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)propanoic acid
CID 2770859
4-Cyclohexene-1,2-dicarboximide, N-ethyl-, cis-
CID 91727263

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoate?
The IUPAC name of 6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoate (CID 53448611) is 6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoate.
What is the SMILES notation for 6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoate?
The canonical SMILES for 6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoate is O=C([O-])CCCCCN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoate?
The InChIKey is IACNEMHLZLHRPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19NO4/c16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19/h3-4,10-11H,1-2,5-9H2,(H,16,17)/p-1.
What are the key properties of 6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoate?
6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoate has a molecular weight of 264.30 g/mol, XLogP of 0.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoate is sourced from PubChem (CID 53448611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).