butyl 2-(2-formyl-5-propoxyphenoxy)acetate

C16H22O5 — CID 60644190

IUPACbutyl 2-(2-formyl-5-propoxyphenoxy)acetate
SMILESCCCCOC(=O)COc1cc(OCCC)ccc1C=O
InChIInChI=1S/C16H22O5/c1-3-5-9-20-16(18)12-21-15-10-14(19-8-4-2)7-6-13(15)11-17/h6-7,10-11H,3-5,8-9,12H2,1-2H3
InChIKeyXZMCUXNNJMTHOC-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.01
Rot. Bonds10

About butyl 2-(2-formyl-5-propoxyphenoxy)acetate

butyl 2-(2-formyl-5-propoxyphenoxy)acetate (PubChem CID 60644190) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is butyl 2-(2-formyl-5-propoxyphenoxy)acetate.

Molecular Properties

Compound Namebutyl 2-(2-formyl-5-propoxyphenoxy)acetate
PubChem CID60644190
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namebutyl 2-(2-formyl-5-propoxyphenoxy)acetate
SMILESCCCCOC(=O)COc1cc(OCCC)ccc1C=O
InChIInChI=1S/C16H22O5/c1-3-5-9-20-16(18)12-21-15-10-14(19-8-4-2)7-6-13(15)11-17/h6-7,10-11H,3-5,8-9,12H2,1-2H3
InChIKeyXZMCUXNNJMTHOC-UHFFFAOYSA-N
XLogP3.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.01
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'}

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Related Compounds

N-ethyl-2-(2-formyl-5-propoxyphenoxy)acetamide
CID 43388307
2-(2-bromoprop-2-enoxy)-4-propoxybenzaldehyde
CID 60874336
3-(2-formyl-5-propoxyphenoxy)-2,2-dimethylpropanoic acid
CID 79623386
2-(2-formyl-5-propoxyphenoxy)-N-methyl-N-propan-2-ylacetamide
CID 43388394
2-(2-ethyl-2-hydroxybutoxy)-4-propoxybenzaldehyde
CID 114493979
2-[3-(dimethylamino)propoxy]-4-propoxybenzaldehyde
CID 114525440
2-(3-ethylsulfonylpropoxy)-4-propoxybenzaldehyde
CID 65092966
2-(2-methylpropoxy)-4-propoxybenzaldehyde
CID 43388343
N-(4-ethylphenyl)-2-(2-formyl-5-propoxyphenoxy)acetamide
CID 7960500
2-[[2-(2-formyl-5-propoxyphenoxy)acetyl]amino]-N,N-dimethylacetamide
CID 9017740
2-(2-formyl-5-propoxyphenoxy)butanamide
CID 62901200
N-(4-acetylphenyl)-2-(2-formyl-5-propoxyphenoxy)acetamide
CID 7960522

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-formyl-5-propoxyphenoxy)acetate?
The IUPAC name of butyl 2-(2-formyl-5-propoxyphenoxy)acetate (CID 60644190) is butyl 2-(2-formyl-5-propoxyphenoxy)acetate.
What is the SMILES notation for butyl 2-(2-formyl-5-propoxyphenoxy)acetate?
The canonical SMILES for butyl 2-(2-formyl-5-propoxyphenoxy)acetate is CCCCOC(=O)COc1cc(OCCC)ccc1C=O.
What is the InChIKey of butyl 2-(2-formyl-5-propoxyphenoxy)acetate?
The InChIKey is XZMCUXNNJMTHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-3-5-9-20-16(18)12-21-15-10-14(19-8-4-2)7-6-13(15)11-17/h6-7,10-11H,3-5,8-9,12H2,1-2H3.
What are the key properties of butyl 2-(2-formyl-5-propoxyphenoxy)acetate?
butyl 2-(2-formyl-5-propoxyphenoxy)acetate has a molecular weight of 294.35 g/mol, XLogP of 3.01, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-formyl-5-propoxyphenoxy)acetate is sourced from PubChem (CID 60644190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).