4-pyren-1-ylbutanoic acid

C40H32O4 — CID 158173508

IUPAC4-pyren-1-ylbutanoic acid
SMILESO=C(O)CCCc1ccc2ccc3cccc4ccc1c2c34.O=C(O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/2C20H16O2/c2*21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h2*1,4-5,7-12H,2-3,6H2,(H,21,22)
InChIKeyFXSUFZPCRCKQCO-UHFFFAOYSA-N
MW576.69 g/mol
LogP9.98
Rot. Bonds8

About 4-pyren-1-ylbutanoic acid

4-pyren-1-ylbutanoic acid (PubChem CID 158173508) has the molecular formula C40H32O4 and a molecular weight of 576.69 g/mol. Its IUPAC name is 4-pyren-1-ylbutanoic acid.

Molecular Properties

Compound Name4-pyren-1-ylbutanoic acid
PubChem CID158173508
Molecular FormulaC40H32O4
Molecular Weight576.69 g/mol
Exact Mass576.23
IUPAC Name4-pyren-1-ylbutanoic acid
SMILESO=C(O)CCCc1ccc2ccc3cccc4ccc1c2c34.O=C(O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/2C20H16O2/c2*21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h2*1,4-5,7-12H,2-3,6H2,(H,21,22)
InChIKeyFXSUFZPCRCKQCO-UHFFFAOYSA-N
XLogP9.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 59.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(7-pyren-1-ylheptyl)pyrene
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1-(22-pyren-1-yldocosyl)pyrene
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1,2-dihydroxy-2-(hydroxymethyl)-6-pyren-1-ylhexan-3-one
CID 88671643
6-[(2-pyren-1-ylacetyl)amino]hexanoic acid
CID 102366960
4-pyren-2-ylbutanoic acid
CID 13113907
N-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide
CID 71346710
N-(1,3-dihydroxypropan-2-yl)-5-pyren-1-ylpentanamide
CID 155346566
1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
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1-hexadecylpyrene
CID 12966317

Frequently Asked Questions

What is the IUPAC name of 4-pyren-1-ylbutanoic acid?
The IUPAC name of 4-pyren-1-ylbutanoic acid (CID 158173508) is 4-pyren-1-ylbutanoic acid.
What is the SMILES notation for 4-pyren-1-ylbutanoic acid?
The canonical SMILES for 4-pyren-1-ylbutanoic acid is O=C(O)CCCc1ccc2ccc3cccc4ccc1c2c34.O=C(O)CCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 4-pyren-1-ylbutanoic acid?
The InChIKey is FXSUFZPCRCKQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H16O2/c2*21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h2*1,4-5,7-12H,2-3,6H2,(H,21,22).
What are the key properties of 4-pyren-1-ylbutanoic acid?
4-pyren-1-ylbutanoic acid has a molecular weight of 576.69 g/mol, XLogP of 9.98, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyren-1-ylbutanoic acid is sourced from PubChem (CID 158173508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).