octadecyl 2,2-diethoxy-3-oxo-3-phenylpropanoate

C31H52O5 — CID 70622951

IUPACoctadecyl 2,2-diethoxy-3-oxo-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(OCC)(OCC)C(=O)c1ccccc1
InChIInChI=1S/C31H52O5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-34-30(33)31(35-5-2,36-6-3)29(32)28-25-22-21-23-26-28/h21-23,25-26H,4-20,24,27H2,1-3H3
InChIKeyVVQLNQVOJDHKCF-UHFFFAOYSA-N
MW504.75 g/mol
LogP8.44
Rot. Bonds24

About octadecyl 2,2-diethoxy-3-oxo-3-phenylpropanoate

octadecyl 2,2-diethoxy-3-oxo-3-phenylpropanoate (PubChem CID 70622951) has the molecular formula C31H52O5 and a molecular weight of 504.75 g/mol. Its IUPAC name is octadecyl 2,2-diethoxy-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameoctadecyl 2,2-diethoxy-3-oxo-3-phenylpropanoate
PubChem CID70622951
Molecular FormulaC31H52O5
Molecular Weight504.75 g/mol
Exact Mass504.38
IUPAC Nameoctadecyl 2,2-diethoxy-3-oxo-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(OCC)(OCC)C(=O)c1ccccc1
InChIInChI=1S/C31H52O5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-34-30(33)31(35-5-2,36-6-3)29(32)28-25-22-21-23-26-28/h21-23,25-26H,4-20,24,27H2,1-3H3
InChIKeyVVQLNQVOJDHKCF-UHFFFAOYSA-N
XLogP8.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.75
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexyl benzoate
CID 23235
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate
CID 15048899
potassium;hexadecyl benzoate;hydride
CID 174392583
methanol;pentyl benzoate
CID 175222419
sodium;dodecyl benzoate;benzoate
CID 146467201
heptyl 3-amino-4-benzoyl-5,5-dimethylhexanoate
CID 57087095
benzoic acid;1-pentoxypentane
CID 70815519
pentyl 2-ethoxy-3-oxo-2,4-diphenylbutanoate
CID 174941996
2,2-diamino-1-phenyldecan-1-one
CID 67896103

Frequently Asked Questions

What is the IUPAC name of octadecyl 2,2-diethoxy-3-oxo-3-phenylpropanoate?
The IUPAC name of octadecyl 2,2-diethoxy-3-oxo-3-phenylpropanoate (CID 70622951) is octadecyl 2,2-diethoxy-3-oxo-3-phenylpropanoate.
What is the SMILES notation for octadecyl 2,2-diethoxy-3-oxo-3-phenylpropanoate?
The canonical SMILES for octadecyl 2,2-diethoxy-3-oxo-3-phenylpropanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(OCC)(OCC)C(=O)c1ccccc1.
What is the InChIKey of octadecyl 2,2-diethoxy-3-oxo-3-phenylpropanoate?
The InChIKey is VVQLNQVOJDHKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-34-30(33)31(35-5-2,36-6-3)29(32)28-25-22-21-23-26-28/h21-23,25-26H,4-20,24,27H2,1-3H3.
What are the key properties of octadecyl 2,2-diethoxy-3-oxo-3-phenylpropanoate?
octadecyl 2,2-diethoxy-3-oxo-3-phenylpropanoate has a molecular weight of 504.75 g/mol, XLogP of 8.44, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2,2-diethoxy-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 70622951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).