2-(3,4-dihydroxyphenyl)ethyl decanoate

C18H28O4 — CID 53258984

IUPAC2-(3,4-dihydroxyphenyl)ethyl decanoate
SMILESCCCCCCCCCC(=O)OCCc1ccc(O)c(O)c1
InChIInChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-18(21)22-13-12-15-10-11-16(19)17(20)14-15/h10-11,14,19-20H,2-9,12-13H2,1H3
InChIKeyNQBXMEBFYHFAIU-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.32
Rot. Bonds11

About 2-(3,4-dihydroxyphenyl)ethyl decanoate

2-(3,4-dihydroxyphenyl)ethyl decanoate (PubChem CID 53258984) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)ethyl decanoate.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)ethyl decanoate
PubChem CID53258984
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name2-(3,4-dihydroxyphenyl)ethyl decanoate
SMILESCCCCCCCCCC(=O)OCCc1ccc(O)c(O)c1
InChIInChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-18(21)22-13-12-15-10-11-16(19)17(20)14-15/h10-11,14,19-20H,2-9,12-13H2,1H3
InChIKeyNQBXMEBFYHFAIU-UHFFFAOYSA-N
XLogP4.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl decanoate?
The IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl decanoate (CID 53258984) is 2-(3,4-dihydroxyphenyl)ethyl decanoate.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)ethyl decanoate?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)ethyl decanoate is CCCCCCCCCC(=O)OCCc1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)ethyl decanoate?
The InChIKey is NQBXMEBFYHFAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-18(21)22-13-12-15-10-11-16(19)17(20)14-15/h10-11,14,19-20H,2-9,12-13H2,1H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)ethyl decanoate?
2-(3,4-dihydroxyphenyl)ethyl decanoate has a molecular weight of 308.42 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)ethyl decanoate is sourced from PubChem (CID 53258984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).