methyl (2E,4E)-6-(2-formyl-6-methoxyphenoxy)hexa-2,4-dienoate

C15H16O5 — CID 102219776

IUPACmethyl (2E,4E)-6-(2-formyl-6-methoxyphenoxy)hexa-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/COc1c(C=O)cccc1OC
InChIInChI=1S/C15H16O5/c1-18-13-8-6-7-12(11-16)15(13)20-10-5-3-4-9-14(17)19-2/h3-9,11H,10H2,1-2H3/b5-3+,9-4+
InChIKeyOOMKOHGUAWFKMR-BMVOEDMYSA-N
MW276.29 g/mol
LogP2.17
Rot. Bonds7

About methyl (2E,4E)-6-(2-formyl-6-methoxyphenoxy)hexa-2,4-dienoate

methyl (2E,4E)-6-(2-formyl-6-methoxyphenoxy)hexa-2,4-dienoate (PubChem CID 102219776) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl (2E,4E)-6-(2-formyl-6-methoxyphenoxy)hexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-6-(2-formyl-6-methoxyphenoxy)hexa-2,4-dienoate
PubChem CID102219776
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Namemethyl (2E,4E)-6-(2-formyl-6-methoxyphenoxy)hexa-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/COc1c(C=O)cccc1OC
InChIInChI=1S/C15H16O5/c1-18-13-8-6-7-12(11-16)15(13)20-10-5-3-4-9-14(17)19-2/h3-9,11H,10H2,1-2H3/b5-3+,9-4+
InChIKeyOOMKOHGUAWFKMR-BMVOEDMYSA-N
XLogP2.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-(2-formyl-6-methoxyphenoxy)but-2-enoate
CID 10955961
2-(2-formyl-6-methoxyphenoxy)acetic acid
CID 737589
2-(2-formyl-6-methoxyphenoxy)-N-methylacetamide
CID 43471368
2-buta-2,3-dienoxy-3-methoxybenzaldehyde
CID 25034027
2-(2-formyl-6-methoxyphenoxy)acetate
CID 6933847
3-methoxy-2-(methoxymethoxy)benzaldehyde
CID 11644081
(E)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43471785
2-(2-fluoroethoxy)-3-methoxybenzaldehyde
CID 80693762
ethyl (E)-4-[2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]but-2-enoate
CID 87768726
2-(2,3-dihydroxypropoxy)-3-methoxybenzaldehyde
CID 82850307
(1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 68553300
tert-butyl N-[2-(2-formyl-6-methoxyphenoxy)ethyl]carbamate
CID 89047540

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-6-(2-formyl-6-methoxyphenoxy)hexa-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-6-(2-formyl-6-methoxyphenoxy)hexa-2,4-dienoate (CID 102219776) is methyl (2E,4E)-6-(2-formyl-6-methoxyphenoxy)hexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-6-(2-formyl-6-methoxyphenoxy)hexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-6-(2-formyl-6-methoxyphenoxy)hexa-2,4-dienoate is COC(=O)/C=C/C=C/COc1c(C=O)cccc1OC.
What is the InChIKey of methyl (2E,4E)-6-(2-formyl-6-methoxyphenoxy)hexa-2,4-dienoate?
The InChIKey is OOMKOHGUAWFKMR-BMVOEDMYSA-N. The full InChI is InChI=1S/C15H16O5/c1-18-13-8-6-7-12(11-16)15(13)20-10-5-3-4-9-14(17)19-2/h3-9,11H,10H2,1-2H3/b5-3+,9-4+.
What are the key properties of methyl (2E,4E)-6-(2-formyl-6-methoxyphenoxy)hexa-2,4-dienoate?
methyl (2E,4E)-6-(2-formyl-6-methoxyphenoxy)hexa-2,4-dienoate has a molecular weight of 276.29 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-6-(2-formyl-6-methoxyphenoxy)hexa-2,4-dienoate is sourced from PubChem (CID 102219776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).