undecyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate

C25H41NO4 — CID 70372324

IUPACundecyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN1C(=O)C2C=CCCC2C1=O
InChIInChI=1S/C25H41NO4/c1-2-3-4-5-6-7-8-9-15-20-30-23(27)18-11-10-14-19-26-24(28)21-16-12-13-17-22(21)25(26)29/h12,16,21-22H,2-11,13-15,17-20H2,1H3
InChIKeyPXGHBVJYHVBUHP-UHFFFAOYSA-N
MW419.61 g/mol
LogP5.57
Rot. Bonds16

About undecyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate

undecyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate (PubChem CID 70372324) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is undecyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate.

Molecular Properties

Compound Nameundecyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate
PubChem CID70372324
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Nameundecyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN1C(=O)C2C=CCCC2C1=O
InChIInChI=1S/C25H41NO4/c1-2-3-4-5-6-7-8-9-15-20-30-23(27)18-11-10-14-19-26-24(28)21-16-12-13-17-22(21)25(26)29/h12,16,21-22H,2-11,13-15,17-20H2,1H3
InChIKeyPXGHBVJYHVBUHP-UHFFFAOYSA-N
XLogP5.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.57
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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Frequently Asked Questions

What is the IUPAC name of undecyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate?
The IUPAC name of undecyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate (CID 70372324) is undecyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate.
What is the SMILES notation for undecyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate?
The canonical SMILES for undecyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate is CCCCCCCCCCCOC(=O)CCCCCN1C(=O)C2C=CCCC2C1=O.
What is the InChIKey of undecyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate?
The InChIKey is PXGHBVJYHVBUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO4/c1-2-3-4-5-6-7-8-9-15-20-30-23(27)18-11-10-14-19-26-24(28)21-16-12-13-17-22(21)25(26)29/h12,16,21-22H,2-11,13-15,17-20H2,1H3.
What are the key properties of undecyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate?
undecyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate has a molecular weight of 419.61 g/mol, XLogP of 5.57, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate is sourced from PubChem (CID 70372324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).