1-[3,5-bis[(E)-hex-1-enyl]phenyl]propan-2-one

C21H30O — CID 130263619

IUPAC1-[3,5-bis[(E)-hex-1-enyl]phenyl]propan-2-one
SMILESCCCC/C=C/c1cc(/C=C/CCCC)cc(CC(C)=O)c1
InChIInChI=1S/C21H30O/c1-4-6-8-10-12-19-15-20(13-11-9-7-5-2)17-21(16-19)14-18(3)22/h10-13,15-17H,4-9,14H2,1-3H3/b12-10+,13-11+
InChIKeyWMHQSLLAMYXZHS-DCIPZJNNSA-N
MW298.47 g/mol
LogP6.22
Rot. Bonds10

About 1-[3,5-bis[(E)-hex-1-enyl]phenyl]propan-2-one

1-[3,5-bis[(E)-hex-1-enyl]phenyl]propan-2-one (PubChem CID 130263619) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is 1-[3,5-bis[(E)-hex-1-enyl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3,5-bis[(E)-hex-1-enyl]phenyl]propan-2-one
PubChem CID130263619
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name1-[3,5-bis[(E)-hex-1-enyl]phenyl]propan-2-one
SMILESCCCC/C=C/c1cc(/C=C/CCCC)cc(CC(C)=O)c1
InChIInChI=1S/C21H30O/c1-4-6-8-10-12-19-15-20(13-11-9-7-5-2)17-21(16-19)14-18(3)22/h10-13,15-17H,4-9,14H2,1-3H3/b12-10+,13-11+
InChIKeyWMHQSLLAMYXZHS-DCIPZJNNSA-N
XLogP6.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[(E)-hex-1-enyl]phenyl]propan-2-one?
The IUPAC name of 1-[3,5-bis[(E)-hex-1-enyl]phenyl]propan-2-one (CID 130263619) is 1-[3,5-bis[(E)-hex-1-enyl]phenyl]propan-2-one.
What is the SMILES notation for 1-[3,5-bis[(E)-hex-1-enyl]phenyl]propan-2-one?
The canonical SMILES for 1-[3,5-bis[(E)-hex-1-enyl]phenyl]propan-2-one is CCCC/C=C/c1cc(/C=C/CCCC)cc(CC(C)=O)c1.
What is the InChIKey of 1-[3,5-bis[(E)-hex-1-enyl]phenyl]propan-2-one?
The InChIKey is WMHQSLLAMYXZHS-DCIPZJNNSA-N. The full InChI is InChI=1S/C21H30O/c1-4-6-8-10-12-19-15-20(13-11-9-7-5-2)17-21(16-19)14-18(3)22/h10-13,15-17H,4-9,14H2,1-3H3/b12-10+,13-11+.
What are the key properties of 1-[3,5-bis[(E)-hex-1-enyl]phenyl]propan-2-one?
1-[3,5-bis[(E)-hex-1-enyl]phenyl]propan-2-one has a molecular weight of 298.47 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[(E)-hex-1-enyl]phenyl]propan-2-one is sourced from PubChem (CID 130263619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).