ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate

C29H48O4 — CID 21470678

IUPACethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)OCC)cc1
InChIInChI=1S/C29H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-27-22-20-26(21-23-27)28(30)25-29(31)32-4-2/h20-23H,3-19,24-25H2,1-2H3
InChIKeyBDSVVUHPQSLDNM-UHFFFAOYSA-N
MW460.70 g/mol
LogP8.46
Rot. Bonds22

About ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate

ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate (PubChem CID 21470678) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
PubChem CID21470678
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Nameethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)OCC)cc1
InChIInChI=1S/C29H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-27-22-20-26(21-23-27)28(30)25-29(31)32-4-2/h20-23H,3-19,24-25H2,1-2H3
InChIKeyBDSVVUHPQSLDNM-UHFFFAOYSA-N
XLogP8.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxo-3-(4-propoxyphenyl)propanoate
CID 10682113
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251
3-(4-hexoxyphenyl)-3-oxopropanoic acid
CID 170886905
ethyl 4-octoxybenzoate
CID 18955745
ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate
CID 163297942
ethyl 4-decoxybenzoate
CID 3706251
ethyl 2-[(4-pentoxybenzoyl)amino]acetate
CID 4935106
1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione
CID 20503140
ethyl 4-(4-pentanoylphenoxy)butanoate
CID 68805666
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
dimethyl-[2-(4-octadecoxyphenyl)-2-oxoethyl]sulfanium
CID 139727751

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate (CID 21470678) is ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate is CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)OCC)cc1.
What is the InChIKey of ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate?
The InChIKey is BDSVVUHPQSLDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-27-22-20-26(21-23-27)28(30)25-29(31)32-4-2/h20-23H,3-19,24-25H2,1-2H3.
What are the key properties of ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate?
ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate has a molecular weight of 460.70 g/mol, XLogP of 8.46, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 21470678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).