2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate

C17H26O5 — CID 87115566

IUPAC2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate
SMILESCCCCC(CC)COC(=O)C(C)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C17H26O5/c1-4-6-7-12(5-2)10-22-17(21)11(3)13-8-14(18)16(20)15(19)9-13/h8-9,11-12,18-20H,4-7,10H2,1-3H3
InChIKeyJMCBBGFEZDYCGV-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.67
Rot. Bonds8

About 2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate

2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate (PubChem CID 87115566) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate.

Molecular Properties

Compound Name2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate
PubChem CID87115566
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate
SMILESCCCCC(CC)COC(=O)C(C)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C17H26O5/c1-4-6-7-12(5-2)10-22-17(21)11(3)13-8-14(18)16(20)15(19)9-13/h8-9,11-12,18-20H,4-7,10H2,1-3H3
InChIKeyJMCBBGFEZDYCGV-UHFFFAOYSA-N
XLogP3.67
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 2-(2,4,6-trimethoxyphenyl)propanoate
CID 66702132
2-ethylhexyl 2-methylbutanoate
CID 3023949
bis(2-ethylhexyl) 2-[(3,5-dihydroxyphenyl)methyl]propanedioate
CID 66702303
2-ethylhexyl 2,3-dihydroxybenzoate
CID 175413950
2-ethylhexyl 4-ethyl-2-methyloctanoate
CID 150137070
2-ethylhexyl (2S)-2-amino-3-methylbutanoate
CID 61302679
bis(2-ethylhexyl) 2-[(2,3-dihydroxyphenyl)methyl]propanedioate
CID 66702448
2-ethylhexyl 2-aminohexanoate
CID 61303871
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199
2-ethylhexyl 2-amino-3-hydroxybutanoate
CID 61302291
2-ethylhexyl 2-(methylamino)propanoate
CID 62638367
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate?
The IUPAC name of 2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate (CID 87115566) is 2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate.
What is the SMILES notation for 2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate?
The canonical SMILES for 2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate is CCCCC(CC)COC(=O)C(C)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate?
The InChIKey is JMCBBGFEZDYCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-4-6-7-12(5-2)10-22-17(21)11(3)13-8-14(18)16(20)15(19)9-13/h8-9,11-12,18-20H,4-7,10H2,1-3H3.
What are the key properties of 2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate?
2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate has a molecular weight of 310.39 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate is sourced from PubChem (CID 87115566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).