1-pyren-1-ylbutyl 2-methylprop-2-enoate

C24H22O2 — CID 86662689

IUPAC1-pyren-1-ylbutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H22O2/c1-4-6-21(26-24(25)15(2)3)19-13-11-18-10-9-16-7-5-8-17-12-14-20(19)23(18)22(16)17/h5,7-14,21H,2,4,6H2,1,3H3
InChIKeyICRBSYUWNPXBQQ-UHFFFAOYSA-N
MW342.44 g/mol
LogP6.54
Rot. Bonds5

About 1-pyren-1-ylbutyl 2-methylprop-2-enoate

1-pyren-1-ylbutyl 2-methylprop-2-enoate (PubChem CID 86662689) has the molecular formula C24H22O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-pyren-1-ylbutyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-pyren-1-ylbutyl 2-methylprop-2-enoate
PubChem CID86662689
Molecular FormulaC24H22O2
Molecular Weight342.44 g/mol
Exact Mass342.16
IUPAC Name1-pyren-1-ylbutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H22O2/c1-4-6-21(26-24(25)15(2)3)19-13-11-18-10-9-16-7-5-8-17-12-14-20(19)23(18)22(16)17/h5,7-14,21H,2,4,6H2,1,3H3
InChIKeyICRBSYUWNPXBQQ-UHFFFAOYSA-N
XLogP6.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pyren-1-ylbutyl 2-methylprop-2-enoate?
The IUPAC name of 1-pyren-1-ylbutyl 2-methylprop-2-enoate (CID 86662689) is 1-pyren-1-ylbutyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-pyren-1-ylbutyl 2-methylprop-2-enoate?
The canonical SMILES for 1-pyren-1-ylbutyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCC)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-pyren-1-ylbutyl 2-methylprop-2-enoate?
The InChIKey is ICRBSYUWNPXBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O2/c1-4-6-21(26-24(25)15(2)3)19-13-11-18-10-9-16-7-5-8-17-12-14-20(19)23(18)22(16)17/h5,7-14,21H,2,4,6H2,1,3H3.
What are the key properties of 1-pyren-1-ylbutyl 2-methylprop-2-enoate?
1-pyren-1-ylbutyl 2-methylprop-2-enoate has a molecular weight of 342.44 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyren-1-ylbutyl 2-methylprop-2-enoate is sourced from PubChem (CID 86662689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).