methyl 8-oxo-8-perylen-3-yloctanoate

C29H26O3 — CID 86605550

IUPACmethyl 8-oxo-8-perylen-3-yloctanoate
SMILESCOC(=O)CCCCCCC(=O)c1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C29H26O3/c1-32-27(31)16-5-3-2-4-15-26(30)20-17-18-25-23-12-7-10-19-9-6-11-22(28(19)23)24-14-8-13-21(20)29(24)25/h6-14,17-18H,2-5,15-16H2,1H3
InChIKeyRHTSSZYXEQKBPC-UHFFFAOYSA-N
MW422.52 g/mol
LogP7.43
Rot. Bonds8

About methyl 8-oxo-8-perylen-3-yloctanoate

methyl 8-oxo-8-perylen-3-yloctanoate (PubChem CID 86605550) has the molecular formula C29H26O3 and a molecular weight of 422.52 g/mol. Its IUPAC name is methyl 8-oxo-8-perylen-3-yloctanoate.

Molecular Properties

Compound Namemethyl 8-oxo-8-perylen-3-yloctanoate
PubChem CID86605550
Molecular FormulaC29H26O3
Molecular Weight422.52 g/mol
Exact Mass422.19
IUPAC Namemethyl 8-oxo-8-perylen-3-yloctanoate
SMILESCOC(=O)CCCCCCC(=O)c1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C29H26O3/c1-32-27(31)16-5-3-2-4-15-26(30)20-17-18-25-23-12-7-10-19-9-6-11-22(28(19)23)24-14-8-13-21(20)29(24)25/h6-14,17-18H,2-5,15-16H2,1H3
InChIKeyRHTSSZYXEQKBPC-UHFFFAOYSA-N
XLogP7.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 3770054
methyl 9-naphthalen-1-yl-8-oxononanoate
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methyl 4-(4-methylnaphthalen-1-yl)-4-oxobutanoate
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1-naphthalen-1-yldodecan-1-one
CID 3424169
methyl 4-(4-fluoronaphthalen-1-yl)-4-oxobutanoate
CID 146006988
4-oxo-4-perylen-1-ylbutanoic acid
CID 86645554
methyl 4-(1,2-dicyanoperylen-3-yl)butanoate
CID 155195571
methyl 4-(9,10-dibromoperylen-3-yl)butanoate
CID 155206199
methyl 5-(2-aminophenyl)-5-oxopentanoate
CID 14382097
methyl 6-(2,4-dichlorophenyl)-6-oxohexanoate
CID 146009606
methyl 4-(4,10-dibromoperylen-3-yl)butanoate
CID 166661247
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426

Frequently Asked Questions

What is the IUPAC name of methyl 8-oxo-8-perylen-3-yloctanoate?
The IUPAC name of methyl 8-oxo-8-perylen-3-yloctanoate (CID 86605550) is methyl 8-oxo-8-perylen-3-yloctanoate.
What is the SMILES notation for methyl 8-oxo-8-perylen-3-yloctanoate?
The canonical SMILES for methyl 8-oxo-8-perylen-3-yloctanoate is COC(=O)CCCCCCC(=O)c1ccc2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of methyl 8-oxo-8-perylen-3-yloctanoate?
The InChIKey is RHTSSZYXEQKBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O3/c1-32-27(31)16-5-3-2-4-15-26(30)20-17-18-25-23-12-7-10-19-9-6-11-22(28(19)23)24-14-8-13-21(20)29(24)25/h6-14,17-18H,2-5,15-16H2,1H3.
What are the key properties of methyl 8-oxo-8-perylen-3-yloctanoate?
methyl 8-oxo-8-perylen-3-yloctanoate has a molecular weight of 422.52 g/mol, XLogP of 7.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxo-8-perylen-3-yloctanoate is sourced from PubChem (CID 86605550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).