4-(4-formyl-3,5-dimethoxyphenoxy)butanoate

C13H15O6- — CID 7006644

IUPAC4-(4-formyl-3,5-dimethoxyphenoxy)butanoate
SMILESCOc1cc(OCCCC(=O)[O-])cc(OC)c1C=O
InChIInChI=1S/C13H16O6/c1-17-11-6-9(19-5-3-4-13(15)16)7-12(18-2)10(11)8-14/h6-8H,3-5H2,1-2H3,(H,15,16)/p-1
InChIKeySEJSVFHBVLKHLB-UHFFFAOYSA-M
MW267.26 g/mol
LogP0.43
Rot. Bonds8

About 4-(4-formyl-3,5-dimethoxyphenoxy)butanoate

4-(4-formyl-3,5-dimethoxyphenoxy)butanoate (PubChem CID 7006644) has the molecular formula C13H15O6- and a molecular weight of 267.26 g/mol. Its IUPAC name is 4-(4-formyl-3,5-dimethoxyphenoxy)butanoate.

Molecular Properties

Compound Name4-(4-formyl-3,5-dimethoxyphenoxy)butanoate
PubChem CID7006644
Molecular FormulaC13H15O6-
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name4-(4-formyl-3,5-dimethoxyphenoxy)butanoate
SMILESCOc1cc(OCCCC(=O)[O-])cc(OC)c1C=O
InChIInChI=1S/C13H16O6/c1-17-11-6-9(19-5-3-4-13(15)16)7-12(18-2)10(11)8-14/h6-8H,3-5H2,1-2H3,(H,15,16)/p-1
InChIKeySEJSVFHBVLKHLB-UHFFFAOYSA-M
XLogP0.43
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethoxy-4-propoxybenzaldehyde
CID 138453658
2-methoxy-4,6-bis(phenylmethoxy)benzaldehyde
CID 10980954
4-(3,4,5-trimethoxyphenoxy)butanoic acid
CID 11219431
4-(4-formyl-3-methoxyphenoxy)butanoic acid
CID 2759226
4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid
CID 68627883
4-(4-ethoxyphenoxy)butanoate
CID 2392386
2-methoxy-4-(4-oxoheptoxy)benzaldehyde
CID 58198820
potassium 4-(4-methylphenoxy)butanoate
CID 19205465
4-[3,5-dimethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]butanoic acid
CID 169381839
2-[3,5-bis(carboxymethoxy)-4-formylphenoxy]acetic acid
CID 56974198
4-(3,5-dimethoxyphenoxy)butanoic acid
CID 43351586
2-hydroxy-6-methoxy-4-phenylmethoxybenzaldehyde
CID 90458250

Frequently Asked Questions

What is the IUPAC name of 4-(4-formyl-3,5-dimethoxyphenoxy)butanoate?
The IUPAC name of 4-(4-formyl-3,5-dimethoxyphenoxy)butanoate (CID 7006644) is 4-(4-formyl-3,5-dimethoxyphenoxy)butanoate.
What is the SMILES notation for 4-(4-formyl-3,5-dimethoxyphenoxy)butanoate?
The canonical SMILES for 4-(4-formyl-3,5-dimethoxyphenoxy)butanoate is COc1cc(OCCCC(=O)[O-])cc(OC)c1C=O.
What is the InChIKey of 4-(4-formyl-3,5-dimethoxyphenoxy)butanoate?
The InChIKey is SEJSVFHBVLKHLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16O6/c1-17-11-6-9(19-5-3-4-13(15)16)7-12(18-2)10(11)8-14/h6-8H,3-5H2,1-2H3,(H,15,16)/p-1.
What are the key properties of 4-(4-formyl-3,5-dimethoxyphenoxy)butanoate?
4-(4-formyl-3,5-dimethoxyphenoxy)butanoate has a molecular weight of 267.26 g/mol, XLogP of 0.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyl-3,5-dimethoxyphenoxy)butanoate is sourced from PubChem (CID 7006644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).