4-pyren-2-ylbutyl 4-hydroxybutanoate

C24H24O3 — CID 161260835

IUPAC4-pyren-2-ylbutyl 4-hydroxybutanoate
SMILESO=C(CCCO)OCCCCc1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C24H24O3/c25-13-4-8-22(26)27-14-2-1-5-17-15-20-11-9-18-6-3-7-19-10-12-21(16-17)24(20)23(18)19/h3,6-7,9-12,15-16,25H,1-2,4-5,8,13-14H2
InChIKeyVCNIAJIOQOBVJF-UHFFFAOYSA-N
MW360.45 g/mol
LogP5.22
Rot. Bonds8

About 4-pyren-2-ylbutyl 4-hydroxybutanoate

4-pyren-2-ylbutyl 4-hydroxybutanoate (PubChem CID 161260835) has the molecular formula C24H24O3 and a molecular weight of 360.45 g/mol. Its IUPAC name is 4-pyren-2-ylbutyl 4-hydroxybutanoate.

Molecular Properties

Compound Name4-pyren-2-ylbutyl 4-hydroxybutanoate
PubChem CID161260835
Molecular FormulaC24H24O3
Molecular Weight360.45 g/mol
Exact Mass360.17
IUPAC Name4-pyren-2-ylbutyl 4-hydroxybutanoate
SMILESO=C(CCCO)OCCCCc1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C24H24O3/c25-13-4-8-22(26)27-14-2-1-5-17-15-20-11-9-18-6-3-7-19-10-12-21(16-17)24(20)23(18)19/h3,6-7,9-12,15-16,25H,1-2,4-5,8,13-14H2
InChIKeyVCNIAJIOQOBVJF-UHFFFAOYSA-N
XLogP5.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.45
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-pyren-2-ylbutanoic acid
CID 13113907
4-hydroxybutyl 3-(3-aminophenyl)propanoate
CID 80700713
hexadecyl 4-pyren-1-ylbutanoate
CID 141155430
1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717152
bis(3-phenylpropyl) hexanedioate
CID 59854363
bis(3-phenylpropyl) decanedioate
CID 91710064
pentyl 5-(3-tert-butylphenyl)pentanoate
CID 174752066
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978
4-phenylbutyl butanoate
CID 59678642
1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate
CID 91710180
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581

Frequently Asked Questions

What is the IUPAC name of 4-pyren-2-ylbutyl 4-hydroxybutanoate?
The IUPAC name of 4-pyren-2-ylbutyl 4-hydroxybutanoate (CID 161260835) is 4-pyren-2-ylbutyl 4-hydroxybutanoate.
What is the SMILES notation for 4-pyren-2-ylbutyl 4-hydroxybutanoate?
The canonical SMILES for 4-pyren-2-ylbutyl 4-hydroxybutanoate is O=C(CCCO)OCCCCc1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of 4-pyren-2-ylbutyl 4-hydroxybutanoate?
The InChIKey is VCNIAJIOQOBVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O3/c25-13-4-8-22(26)27-14-2-1-5-17-15-20-11-9-18-6-3-7-19-10-12-21(16-17)24(20)23(18)19/h3,6-7,9-12,15-16,25H,1-2,4-5,8,13-14H2.
What are the key properties of 4-pyren-2-ylbutyl 4-hydroxybutanoate?
4-pyren-2-ylbutyl 4-hydroxybutanoate has a molecular weight of 360.45 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyren-2-ylbutyl 4-hydroxybutanoate is sourced from PubChem (CID 161260835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).