13-perylen-3-yltridecanoic acid

C33H36O2 — CID 71347967

IUPAC13-perylen-3-yltridecanoic acid
SMILESO=C(O)CCCCCCCCCCCCc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C33H36O2/c34-31(35)21-10-8-6-4-2-1-3-5-7-9-14-24-22-23-30-28-19-12-16-25-15-11-18-27(32(25)28)29-20-13-17-26(24)33(29)30/h11-13,15-20,22-23H,1-10,14,21H2,(H,34,35)
InChIKeyQYEIMIGVXDRADT-UHFFFAOYSA-N
MW464.65 g/mol
LogP9.66
Rot. Bonds13

About 13-perylen-3-yltridecanoic acid

13-perylen-3-yltridecanoic acid (PubChem CID 71347967) has the molecular formula C33H36O2 and a molecular weight of 464.65 g/mol. Its IUPAC name is 13-perylen-3-yltridecanoic acid.

Molecular Properties

Compound Name13-perylen-3-yltridecanoic acid
PubChem CID71347967
Molecular FormulaC33H36O2
Molecular Weight464.65 g/mol
Exact Mass464.27
IUPAC Name13-perylen-3-yltridecanoic acid
SMILESO=C(O)CCCCCCCCCCCCc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C33H36O2/c34-31(35)21-10-8-6-4-2-1-3-5-7-9-14-24-22-23-30-28-19-12-16-25-15-11-18-27(32(25)28)29-20-13-17-26(24)33(29)30/h11-13,15-20,22-23H,1-10,14,21H2,(H,34,35)
InChIKeyQYEIMIGVXDRADT-UHFFFAOYSA-N
XLogP9.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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3-perylen-3-ylpropanamide
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10-(1-hydroxynaphthalen-2-yl)decanoic acid
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1-(7-pyren-1-ylheptyl)pyrene
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(2,5-dioxopyrrolidin-1-yl) 4-perylen-3-ylbutanoate
CID 71374516
6-[(2-pyren-1-ylacetyl)amino]hexanoic acid
CID 102366960
ethane;6-[9-(6-hydroxyhexyl)perylen-3-yl]hexan-1-ol
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7-[6-(6-carboxyhexyl)dibenzofuran-4-yl]heptanoic acid
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4-(4,9-dicyanoperylen-3-yl)butanoic acid
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Frequently Asked Questions

What is the IUPAC name of 13-perylen-3-yltridecanoic acid?
The IUPAC name of 13-perylen-3-yltridecanoic acid (CID 71347967) is 13-perylen-3-yltridecanoic acid.
What is the SMILES notation for 13-perylen-3-yltridecanoic acid?
The canonical SMILES for 13-perylen-3-yltridecanoic acid is O=C(O)CCCCCCCCCCCCc1ccc2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of 13-perylen-3-yltridecanoic acid?
The InChIKey is QYEIMIGVXDRADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O2/c34-31(35)21-10-8-6-4-2-1-3-5-7-9-14-24-22-23-30-28-19-12-16-25-15-11-18-27(32(25)28)29-20-13-17-26(24)33(29)30/h11-13,15-20,22-23H,1-10,14,21H2,(H,34,35).
What are the key properties of 13-perylen-3-yltridecanoic acid?
13-perylen-3-yltridecanoic acid has a molecular weight of 464.65 g/mol, XLogP of 9.66, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-perylen-3-yltridecanoic acid is sourced from PubChem (CID 71347967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).