methyl (E)-4-(2-formyl-6-methoxyphenoxy)but-2-enoate

C13H14O5 — CID 10955961

IUPACmethyl (E)-4-(2-formyl-6-methoxyphenoxy)but-2-enoate
SMILESCOC(=O)/C=C/COc1c(C=O)cccc1OC
InChIInChI=1S/C13H14O5/c1-16-11-6-3-5-10(9-14)13(11)18-8-4-7-12(15)17-2/h3-7,9H,8H2,1-2H3/b7-4+
InChIKeyKHZDZIWPOUACCF-QPJJXVBHSA-N
MW250.25 g/mol
LogP1.62
Rot. Bonds6

About methyl (E)-4-(2-formyl-6-methoxyphenoxy)but-2-enoate

methyl (E)-4-(2-formyl-6-methoxyphenoxy)but-2-enoate (PubChem CID 10955961) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl (E)-4-(2-formyl-6-methoxyphenoxy)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2-formyl-6-methoxyphenoxy)but-2-enoate
PubChem CID10955961
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namemethyl (E)-4-(2-formyl-6-methoxyphenoxy)but-2-enoate
SMILESCOC(=O)/C=C/COc1c(C=O)cccc1OC
InChIInChI=1S/C13H14O5/c1-16-11-6-3-5-10(9-14)13(11)18-8-4-7-12(15)17-2/h3-7,9H,8H2,1-2H3/b7-4+
InChIKeyKHZDZIWPOUACCF-QPJJXVBHSA-N
XLogP1.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.62
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'}

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Related Compounds

methyl (2E,4E)-6-(2-formyl-6-methoxyphenoxy)hexa-2,4-dienoate
CID 102219776
2-(2-formyl-6-methoxyphenoxy)acetic acid
CID 737589
ethyl (E)-4-[2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]but-2-enoate
CID 87768726
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
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 (E)-4-(2-formyl-6-methoxyphenoxy)but-2-enoate?
The IUPAC name of methyl (E)-4-(2-formyl-6-methoxyphenoxy)but-2-enoate (CID 10955961) is methyl (E)-4-(2-formyl-6-methoxyphenoxy)but-2-enoate.
What is the SMILES notation for methyl (E)-4-(2-formyl-6-methoxyphenoxy)but-2-enoate?
The canonical SMILES for methyl (E)-4-(2-formyl-6-methoxyphenoxy)but-2-enoate is COC(=O)/C=C/COc1c(C=O)cccc1OC.
What is the InChIKey of methyl (E)-4-(2-formyl-6-methoxyphenoxy)but-2-enoate?
The InChIKey is KHZDZIWPOUACCF-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H14O5/c1-16-11-6-3-5-10(9-14)13(11)18-8-4-7-12(15)17-2/h3-7,9H,8H2,1-2H3/b7-4+.
What are the key properties of methyl (E)-4-(2-formyl-6-methoxyphenoxy)but-2-enoate?
methyl (E)-4-(2-formyl-6-methoxyphenoxy)but-2-enoate has a molecular weight of 250.25 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2-formyl-6-methoxyphenoxy)but-2-enoate is sourced from PubChem (CID 10955961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).