ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate

C21H32O4 — CID 24727585

IUPACethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
SMILESCCCCCCCOc1ccc(C(=O)CCCCC(=O)OCC)cc1
InChIInChI=1S/C21H32O4/c1-3-5-6-7-10-17-25-19-15-13-18(14-16-19)20(22)11-8-9-12-21(23)24-4-2/h13-16H,3-12,17H2,1-2H3
InChIKeyOWRXGHQKMRKSGX-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.34
Rot. Bonds14

About ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate

ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate (PubChem CID 24727585) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
PubChem CID24727585
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Nameethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
SMILESCCCCCCCOc1ccc(C(=O)CCCCC(=O)OCC)cc1
InChIInChI=1S/C21H32O4/c1-3-5-6-7-10-17-25-19-15-13-18(14-16-19)20(22)11-8-9-12-21(23)24-4-2/h13-16H,3-12,17H2,1-2H3
InChIKeyOWRXGHQKMRKSGX-UHFFFAOYSA-N
XLogP5.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-pentanoylphenoxy)butanoate
CID 68805666
ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
CID 21470678
ethyl 5-(4-ethoxyphenyl)-5-oxopentanoate
CID 24727563
ethyl 11-[4-[2-(dimethylamino)acetyl]phenoxy]undecanoate
CID 170896043
1-(4-ethoxyphenyl)dodecan-1-one
CID 146006535
1-[4-(2-hydroxyethoxy)phenyl]decan-1-one
CID 43833904
2-[4-(3-oxobutanoyl)phenoxy]ethyl undecanoate
CID 3022294
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766
ethyl 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
ethyl 4-decoxybenzoate
CID 3706251

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate?
The IUPAC name of ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate (CID 24727585) is ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate.
What is the SMILES notation for ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate?
The canonical SMILES for ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate is CCCCCCCOc1ccc(C(=O)CCCCC(=O)OCC)cc1.
What is the InChIKey of ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate?
The InChIKey is OWRXGHQKMRKSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-3-5-6-7-10-17-25-19-15-13-18(14-16-19)20(22)11-8-9-12-21(23)24-4-2/h13-16H,3-12,17H2,1-2H3.
What are the key properties of ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate?
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate has a molecular weight of 348.48 g/mol, XLogP of 5.34, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate is sourced from PubChem (CID 24727585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).