(2E,3E,5E)-5-methoxy-8-methyl-2-prop-2-enylidenenona-3,5,7-trienal

C14H18O2 — CID 89364840

IUPAC(2E,3E,5E)-5-methoxy-8-methyl-2-prop-2-enylidenenona-3,5,7-trienal
SMILESC=C/C=C(C=O)\C=C\C(=C/C=C(C)C)OC
InChIInChI=1S/C14H18O2/c1-5-6-13(11-15)8-10-14(16-4)9-7-12(2)3/h5-11H,1H2,2-4H3/b10-8+,13-6+,14-9+
InChIKeyRJSWPLMPANYQQU-GAFDNLJCSA-N
MW218.30 g/mol
LogP3.35
Rot. Bonds6

About (2E,3E,5E)-5-methoxy-8-methyl-2-prop-2-enylidenenona-3,5,7-trienal

(2E,3E,5E)-5-methoxy-8-methyl-2-prop-2-enylidenenona-3,5,7-trienal (PubChem CID 89364840) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (2E,3E,5E)-5-methoxy-8-methyl-2-prop-2-enylidenenona-3,5,7-trienal.

Molecular Properties

Compound Name(2E,3E,5E)-5-methoxy-8-methyl-2-prop-2-enylidenenona-3,5,7-trienal
PubChem CID89364840
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(2E,3E,5E)-5-methoxy-8-methyl-2-prop-2-enylidenenona-3,5,7-trienal
SMILESC=C/C=C(C=O)\C=C\C(=C/C=C(C)C)OC
InChIInChI=1S/C14H18O2/c1-5-6-13(11-15)8-10-14(16-4)9-7-12(2)3/h5-11H,1H2,2-4H3/b10-8+,13-6+,14-9+
InChIKeyRJSWPLMPANYQQU-GAFDNLJCSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3E,5E)-5-methoxy-8-methyl-2-prop-2-enylidenenona-3,5,7-trienal?
The IUPAC name of (2E,3E,5E)-5-methoxy-8-methyl-2-prop-2-enylidenenona-3,5,7-trienal (CID 89364840) is (2E,3E,5E)-5-methoxy-8-methyl-2-prop-2-enylidenenona-3,5,7-trienal.
What is the SMILES notation for (2E,3E,5E)-5-methoxy-8-methyl-2-prop-2-enylidenenona-3,5,7-trienal?
The canonical SMILES for (2E,3E,5E)-5-methoxy-8-methyl-2-prop-2-enylidenenona-3,5,7-trienal is C=C/C=C(C=O)\C=C\C(=C/C=C(C)C)OC.
What is the InChIKey of (2E,3E,5E)-5-methoxy-8-methyl-2-prop-2-enylidenenona-3,5,7-trienal?
The InChIKey is RJSWPLMPANYQQU-GAFDNLJCSA-N. The full InChI is InChI=1S/C14H18O2/c1-5-6-13(11-15)8-10-14(16-4)9-7-12(2)3/h5-11H,1H2,2-4H3/b10-8+,13-6+,14-9+.
What are the key properties of (2E,3E,5E)-5-methoxy-8-methyl-2-prop-2-enylidenenona-3,5,7-trienal?
(2E,3E,5E)-5-methoxy-8-methyl-2-prop-2-enylidenenona-3,5,7-trienal has a molecular weight of 218.30 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E,5E)-5-methoxy-8-methyl-2-prop-2-enylidenenona-3,5,7-trienal is sourced from PubChem (CID 89364840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).