(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 8-oxodec-9-enoate

C18H25NO5 — CID 158048788

IUPAC(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 8-oxodec-9-enoate
SMILESC=CC(=O)CCCCCCC(=O)ON1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C18H25NO5/c1-2-13(20)9-5-3-4-6-12-16(21)24-19-17(22)14-10-7-8-11-15(14)18(19)23/h2,14-15H,1,3-12H2
InChIKeyJPEYVMNEDVZSAI-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.72
Rot. Bonds9

About (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 8-oxodec-9-enoate

(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 8-oxodec-9-enoate (PubChem CID 158048788) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 8-oxodec-9-enoate.

Molecular Properties

Compound Name(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 8-oxodec-9-enoate
PubChem CID158048788
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 8-oxodec-9-enoate
SMILESC=CC(=O)CCCCCCC(=O)ON1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C18H25NO5/c1-2-13(20)9-5-3-4-6-12-16(21)24-19-17(22)14-10-7-8-11-15(14)18(19)23/h2,14-15H,1,3-12H2
InChIKeyJPEYVMNEDVZSAI-UHFFFAOYSA-N
XLogP2.72
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 8-oxodec-9-enoate?
The IUPAC name of (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 8-oxodec-9-enoate (CID 158048788) is (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 8-oxodec-9-enoate.
What is the SMILES notation for (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 8-oxodec-9-enoate?
The canonical SMILES for (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 8-oxodec-9-enoate is C=CC(=O)CCCCCCC(=O)ON1C(=O)C2CCCCC2C1=O.
What is the InChIKey of (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 8-oxodec-9-enoate?
The InChIKey is JPEYVMNEDVZSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-2-13(20)9-5-3-4-6-12-16(21)24-19-17(22)14-10-7-8-11-15(14)18(19)23/h2,14-15H,1,3-12H2.
What are the key properties of (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 8-oxodec-9-enoate?
(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 8-oxodec-9-enoate has a molecular weight of 335.40 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 8-oxodec-9-enoate is sourced from PubChem (CID 158048788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).