methyl 5-(4-formyl-3-prop-2-enoxyphenoxy)pentanoate

C16H20O5 — CID 11616291

IUPACmethyl 5-(4-formyl-3-prop-2-enoxyphenoxy)pentanoate
SMILESC=CCOc1cc(OCCCCC(=O)OC)ccc1C=O
InChIInChI=1S/C16H20O5/c1-3-9-21-15-11-14(8-7-13(15)12-17)20-10-5-4-6-16(18)19-2/h3,7-8,11-12H,1,4-6,9-10H2,2H3
InChIKeyQGTWXCKOZPAWLG-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.79
Rot. Bonds10

About methyl 5-(4-formyl-3-prop-2-enoxyphenoxy)pentanoate

methyl 5-(4-formyl-3-prop-2-enoxyphenoxy)pentanoate (PubChem CID 11616291) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 5-(4-formyl-3-prop-2-enoxyphenoxy)pentanoate.

Molecular Properties

Compound Namemethyl 5-(4-formyl-3-prop-2-enoxyphenoxy)pentanoate
PubChem CID11616291
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namemethyl 5-(4-formyl-3-prop-2-enoxyphenoxy)pentanoate
SMILESC=CCOc1cc(OCCCCC(=O)OC)ccc1C=O
InChIInChI=1S/C16H20O5/c1-3-9-21-15-11-14(8-7-13(15)12-17)20-10-5-4-6-16(18)19-2/h3,7-8,11-12H,1,4-6,9-10H2,2H3
InChIKeyQGTWXCKOZPAWLG-UHFFFAOYSA-N
XLogP2.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 10-[2-formyl-5-(methoxymethoxy)phenoxy]decanoate
CID 171476426
2,4-dihydroxybenzaldehyde;5-(4-formyl-3-hydroxyphenoxy)pentanoic acid;methyl 5-(4-formyl-3-hydroxyphenoxy)pentanoate;molecular iodine
CID 162242212
4-(4-formyl-3-methoxyphenoxy)butanoic acid
CID 2759226
ethyl 4-(2-formyl-5-methoxyphenoxy)butanoate
CID 146282312
2-methoxy-4-(4-oxoheptoxy)benzaldehyde
CID 58198820
butyl 2-(2-formyl-5-propoxyphenoxy)acetate
CID 60644190
(2-decanoyloxy-4-decoxyphenyl) decanoate
CID 140675721
methyl 4-(2-formyl-4-methylphenoxy)butanoate
CID 63324744
(2-decanoyloxy-4-nonoxyphenyl) decanoate
CID 140675613
2-(5-hydroxypentoxy)-4-methoxybenzaldehyde
CID 55053388
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653
2-(2-formyl-5-propoxyphenoxy)-N-prop-2-enylpropanamide
CID 43388408

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-formyl-3-prop-2-enoxyphenoxy)pentanoate?
The IUPAC name of methyl 5-(4-formyl-3-prop-2-enoxyphenoxy)pentanoate (CID 11616291) is methyl 5-(4-formyl-3-prop-2-enoxyphenoxy)pentanoate.
What is the SMILES notation for methyl 5-(4-formyl-3-prop-2-enoxyphenoxy)pentanoate?
The canonical SMILES for methyl 5-(4-formyl-3-prop-2-enoxyphenoxy)pentanoate is C=CCOc1cc(OCCCCC(=O)OC)ccc1C=O.
What is the InChIKey of methyl 5-(4-formyl-3-prop-2-enoxyphenoxy)pentanoate?
The InChIKey is QGTWXCKOZPAWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-3-9-21-15-11-14(8-7-13(15)12-17)20-10-5-4-6-16(18)19-2/h3,7-8,11-12H,1,4-6,9-10H2,2H3.
What are the key properties of methyl 5-(4-formyl-3-prop-2-enoxyphenoxy)pentanoate?
methyl 5-(4-formyl-3-prop-2-enoxyphenoxy)pentanoate has a molecular weight of 292.33 g/mol, XLogP of 2.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-formyl-3-prop-2-enoxyphenoxy)pentanoate is sourced from PubChem (CID 11616291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).