ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate

C18H26O5 — CID 10687292

IUPACethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate
SMILESCCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC
InChIInChI=1S/C18H26O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h10,12,19,21H,3-9,11H2,1-2H3
InChIKeyUVVWQQKSNZLUQA-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.75
Rot. Bonds10

About ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate

ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate (PubChem CID 10687292) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate
PubChem CID10687292
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Nameethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate
SMILESCCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC
InChIInChI=1S/C18H26O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h10,12,19,21H,3-9,11H2,1-2H3
InChIKeyUVVWQQKSNZLUQA-UHFFFAOYSA-N
XLogP3.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate?
The IUPAC name of ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate (CID 10687292) is ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate.
What is the SMILES notation for ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate?
The canonical SMILES for ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate is CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC.
What is the InChIKey of ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate?
The InChIKey is UVVWQQKSNZLUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h10,12,19,21H,3-9,11H2,1-2H3.
What are the key properties of ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate?
ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate has a molecular weight of 322.40 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate is sourced from PubChem (CID 10687292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).