10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid

C37H38O8 — CID 174876879

IUPAC10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid
SMILESCCCCCCCCCCCCCOC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)O)c1c52)c43
InChIInChI=1S/C37H38O8/c1-2-3-4-5-6-7-8-9-10-11-12-21-45-37(44)29-20-16-25-23-14-18-27(35(40)41)32-26(34(38)39)17-13-22(30(23)32)24-15-19-28(36(42)43)33(29)31(24)25/h13-20H,2-12,21H2,1H3,(H,38,39)(H,40,41)(H,42,43)
InChIKeyZPRPSNWPGUDYEZ-UHFFFAOYSA-N
MW610.70 g/mol
LogP9.30
Rot. Bonds16

About 10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid

10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid (PubChem CID 174876879) has the molecular formula C37H38O8 and a molecular weight of 610.70 g/mol. Its IUPAC name is 10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid.

Molecular Properties

Compound Name10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid
PubChem CID174876879
Molecular FormulaC37H38O8
Molecular Weight610.70 g/mol
Exact Mass610.26
IUPAC Name10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid
SMILESCCCCCCCCCCCCCOC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)O)c1c52)c43
InChIInChI=1S/C37H38O8/c1-2-3-4-5-6-7-8-9-10-11-12-21-45-37(44)29-20-16-25-23-14-18-27(35(40)41)32-26(34(38)39)17-13-22(30(23)32)24-15-19-28(36(42)43)33(29)31(24)25/h13-20H,2-12,21H2,1H3,(H,38,39)(H,40,41)(H,42,43)
InChIKeyZPRPSNWPGUDYEZ-UHFFFAOYSA-N
XLogP9.30
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.70
LogP ≤ 59.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 122231478
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2,5-bis(tetradecoxycarbonyl)benzoic acid
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tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
benzene;ditridecyl benzene-1,2-dicarboxylate
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tetrabutyl 1-hydroxyperylene-3,4,9,10-tetracarboxylate
CID 132598721

Frequently Asked Questions

What is the IUPAC name of 10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid?
The IUPAC name of 10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid (CID 174876879) is 10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid.
What is the SMILES notation for 10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid?
The canonical SMILES for 10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid is CCCCCCCCCCCCCOC(=O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)O)c1c52)c43.
What is the InChIKey of 10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid?
The InChIKey is ZPRPSNWPGUDYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38O8/c1-2-3-4-5-6-7-8-9-10-11-12-21-45-37(44)29-20-16-25-23-14-18-27(35(40)41)32-26(34(38)39)17-13-22(30(23)32)24-15-19-28(36(42)43)33(29)31(24)25/h13-20H,2-12,21H2,1H3,(H,38,39)(H,40,41)(H,42,43).
What are the key properties of 10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid?
10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid has a molecular weight of 610.70 g/mol, XLogP of 9.30, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid is sourced from PubChem (CID 174876879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).