(E)-6-(3,4,5-trimethoxyphenyl)hex-2-enal

C15H20O4 — CID 167549792

IUPAC(E)-6-(3,4,5-trimethoxyphenyl)hex-2-enal
SMILESCOc1cc(CCC/C=C/C=O)cc(OC)c1OC
InChIInChI=1S/C15H20O4/c1-17-13-10-12(8-6-4-5-7-9-16)11-14(18-2)15(13)19-3/h5,7,9-11H,4,6,8H2,1-3H3/b7-5+
InChIKeyCIBPJRHQJHWOFP-FNORWQNLSA-N
MW264.32 g/mol
LogP2.79
Rot. Bonds8

About (E)-6-(3,4,5-trimethoxyphenyl)hex-2-enal

(E)-6-(3,4,5-trimethoxyphenyl)hex-2-enal (PubChem CID 167549792) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (E)-6-(3,4,5-trimethoxyphenyl)hex-2-enal.

Molecular Properties

Compound Name(E)-6-(3,4,5-trimethoxyphenyl)hex-2-enal
PubChem CID167549792
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(E)-6-(3,4,5-trimethoxyphenyl)hex-2-enal
SMILESCOc1cc(CCC/C=C/C=O)cc(OC)c1OC
InChIInChI=1S/C15H20O4/c1-17-13-10-12(8-6-4-5-7-9-16)11-14(18-2)15(13)19-3/h5,7,9-11H,4,6,8H2,1-3H3/b7-5+
InChIKeyCIBPJRHQJHWOFP-FNORWQNLSA-N
XLogP2.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(3,4,5-trimethoxyphenyl)hex-2-enal?
The IUPAC name of (E)-6-(3,4,5-trimethoxyphenyl)hex-2-enal (CID 167549792) is (E)-6-(3,4,5-trimethoxyphenyl)hex-2-enal.
What is the SMILES notation for (E)-6-(3,4,5-trimethoxyphenyl)hex-2-enal?
The canonical SMILES for (E)-6-(3,4,5-trimethoxyphenyl)hex-2-enal is COc1cc(CCC/C=C/C=O)cc(OC)c1OC.
What is the InChIKey of (E)-6-(3,4,5-trimethoxyphenyl)hex-2-enal?
The InChIKey is CIBPJRHQJHWOFP-FNORWQNLSA-N. The full InChI is InChI=1S/C15H20O4/c1-17-13-10-12(8-6-4-5-7-9-16)11-14(18-2)15(13)19-3/h5,7,9-11H,4,6,8H2,1-3H3/b7-5+.
What are the key properties of (E)-6-(3,4,5-trimethoxyphenyl)hex-2-enal?
(E)-6-(3,4,5-trimethoxyphenyl)hex-2-enal has a molecular weight of 264.32 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3,4,5-trimethoxyphenyl)hex-2-enal is sourced from PubChem (CID 167549792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).