4-[(E)-but-1-enyl]pyrene

C20H16 — CID 157335198

IUPAC4-[(E)-but-1-enyl]pyrene
SMILESCC/C=C/c1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C20H16/c1-2-3-6-16-13-17-9-4-7-14-11-12-15-8-5-10-18(16)20(15)19(14)17/h3-13H,2H2,1H3/b6-3+
InChIKeyIELGOMVBDDCVKS-ZZXKWVIFSA-N
MW256.35 g/mol
LogP6.01
Rot. Bonds2

About 4-[(E)-but-1-enyl]pyrene

4-[(E)-but-1-enyl]pyrene (PubChem CID 157335198) has the molecular formula C20H16 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-[(E)-but-1-enyl]pyrene.

Molecular Properties

Compound Name4-[(E)-but-1-enyl]pyrene
PubChem CID157335198
Molecular FormulaC20H16
Molecular Weight256.35 g/mol
Exact Mass256.13
IUPAC Name4-[(E)-but-1-enyl]pyrene
SMILESCC/C=C/c1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C20H16/c1-2-3-6-16-13-17-9-4-7-14-11-12-15-8-5-10-18(16)20(15)19(14)17/h3-13H,2H2,1H3/b6-3+
InChIKeyIELGOMVBDDCVKS-ZZXKWVIFSA-N
XLogP6.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.35
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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4-(2-pyren-4-ylethynyl)pyrene
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1,2-bis(but-1-enyl)benzene
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anthracene;(E)-hex-3-ene;propane
CID 144562643
4-butan-2-ylpyrene
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N-[(E)-2-(4-methoxyphenyl)ethenyl]-1-pyren-4-ylmethanimine
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azane;propane;pyrene
CID 87370632
N-(4-bromophenyl)-1-pyren-4-ylmethanimine
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ethane;naphthalen-1-ol;propane;pyren-4-ol
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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-1-enyl]pyrene?
The IUPAC name of 4-[(E)-but-1-enyl]pyrene (CID 157335198) is 4-[(E)-but-1-enyl]pyrene.
What is the SMILES notation for 4-[(E)-but-1-enyl]pyrene?
The canonical SMILES for 4-[(E)-but-1-enyl]pyrene is CC/C=C/c1cc2cccc3ccc4cccc1c4c32.
What is the InChIKey of 4-[(E)-but-1-enyl]pyrene?
The InChIKey is IELGOMVBDDCVKS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H16/c1-2-3-6-16-13-17-9-4-7-14-11-12-15-8-5-10-18(16)20(15)19(14)17/h3-13H,2H2,1H3/b6-3+.
What are the key properties of 4-[(E)-but-1-enyl]pyrene?
4-[(E)-but-1-enyl]pyrene has a molecular weight of 256.35 g/mol, XLogP of 6.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-1-enyl]pyrene is sourced from PubChem (CID 157335198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).