decyl 6-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoate

C24H31Cl4NO4 — CID 3112613

IUPACdecyl 6-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoate
SMILESCCCCCCCCCCOC(=O)CCCCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C24H31Cl4NO4/c1-2-3-4-5-6-7-8-12-15-33-16(30)13-10-9-11-14-29-23(31)17-18(24(29)32)20(26)22(28)21(27)19(17)25/h2-15H2,1H3
InChIKeySSXITTJZUBUNDN-UHFFFAOYSA-N
MW539.33 g/mol
LogP8.14
Rot. Bonds15

About decyl 6-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoate

decyl 6-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoate (PubChem CID 3112613) has the molecular formula C24H31Cl4NO4 and a molecular weight of 539.33 g/mol. Its IUPAC name is decyl 6-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoate.

Molecular Properties

Compound Namedecyl 6-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoate
PubChem CID3112613
Molecular FormulaC24H31Cl4NO4
Molecular Weight539.33 g/mol
Exact Mass537.10
IUPAC Namedecyl 6-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoate
SMILESCCCCCCCCCCOC(=O)CCCCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C24H31Cl4NO4/c1-2-3-4-5-6-7-8-12-15-33-16(30)13-10-9-11-14-29-23(31)17-18(24(29)32)20(26)22(28)21(27)19(17)25/h2-15H2,1H3
InChIKeySSXITTJZUBUNDN-UHFFFAOYSA-N
XLogP8.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.33
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of decyl 6-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoate?
The IUPAC name of decyl 6-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoate (CID 3112613) is decyl 6-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoate.
What is the SMILES notation for decyl 6-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoate?
The canonical SMILES for decyl 6-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoate is CCCCCCCCCCOC(=O)CCCCCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of decyl 6-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoate?
The InChIKey is SSXITTJZUBUNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl4NO4/c1-2-3-4-5-6-7-8-12-15-33-16(30)13-10-9-11-14-29-23(31)17-18(24(29)32)20(26)22(28)21(27)19(17)25/h2-15H2,1H3.
What are the key properties of decyl 6-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoate?
decyl 6-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoate has a molecular weight of 539.33 g/mol, XLogP of 8.14, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 6-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)hexanoate is sourced from PubChem (CID 3112613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).