4-pyren-2-ylbutanoic acid

C20H16O2 — CID 13113907

IUPAC4-pyren-2-ylbutanoic acid
SMILESO=C(O)CCCc1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C20H16O2/c21-18(22)6-1-3-13-11-16-9-7-14-4-2-5-15-8-10-17(12-13)20(16)19(14)15/h2,4-5,7-12H,1,3,6H2,(H,21,22)
InChIKeyBCDIYAIONAIKLH-UHFFFAOYSA-N
MW288.35 g/mol
LogP4.99
Rot. Bonds4

About 4-pyren-2-ylbutanoic acid

4-pyren-2-ylbutanoic acid (PubChem CID 13113907) has the molecular formula C20H16O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-pyren-2-ylbutanoic acid.

Molecular Properties

Compound Name4-pyren-2-ylbutanoic acid
PubChem CID13113907
Molecular FormulaC20H16O2
Molecular Weight288.35 g/mol
Exact Mass288.12
IUPAC Name4-pyren-2-ylbutanoic acid
SMILESO=C(O)CCCc1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C20H16O2/c21-18(22)6-1-3-13-11-16-9-7-14-4-2-5-15-8-10-17(12-13)20(16)19(14)15/h2,4-5,7-12H,1,3,6H2,(H,21,22)
InChIKeyBCDIYAIONAIKLH-UHFFFAOYSA-N
XLogP4.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-pyren-1-ylbutanoic acid
CID 158173508
10-naphthalen-2-yldecanoic acid
CID 21478009
decanoic acid;pyrene
CID 87535233
pyrene;tetradecanoic acid
CID 161467828
5-(4H-phenalen-2-yl)pentanoic acid
CID 70010668
4-pyren-2-ylbutyl 4-hydroxybutanoate
CID 161260835
4-[3-(hydroxymethyl)phenyl]butanoic acid
CID 123133673
4-anthracen-2-ylbutanoic acid;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 131727342
4-(4,5-dioxopyren-1-yl)butanoic acid
CID 174341530
4-(3-aminophenyl)butanoic acid;hydrochloride
CID 11715486
(Z)-18-pyren-1-yloctadec-9-enoic acid
CID 141412763
4-(3,5-diaminophenyl)butanoic acid
CID 151286992

Frequently Asked Questions

What is the IUPAC name of 4-pyren-2-ylbutanoic acid?
The IUPAC name of 4-pyren-2-ylbutanoic acid (CID 13113907) is 4-pyren-2-ylbutanoic acid.
What is the SMILES notation for 4-pyren-2-ylbutanoic acid?
The canonical SMILES for 4-pyren-2-ylbutanoic acid is O=C(O)CCCc1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of 4-pyren-2-ylbutanoic acid?
The InChIKey is BCDIYAIONAIKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O2/c21-18(22)6-1-3-13-11-16-9-7-14-4-2-5-15-8-10-17(12-13)20(16)19(14)15/h2,4-5,7-12H,1,3,6H2,(H,21,22).
What are the key properties of 4-pyren-2-ylbutanoic acid?
4-pyren-2-ylbutanoic acid has a molecular weight of 288.35 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyren-2-ylbutanoic acid is sourced from PubChem (CID 13113907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).