tridecyl 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoate

C28H40O5 — CID 171777033

IUPACtridecyl 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoate
SMILESCCCCCCCCCCCCCOC(=O)c1c(O)cc(O)cc1CCc1ccc(O)cc1
InChIInChI=1S/C28H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-19-33-28(32)27-23(20-25(30)21-26(27)31)16-13-22-14-17-24(29)18-15-22/h14-15,17-18,20-21,29-31H,2-13,16,19H2,1H3
InChIKeyRSNAYARYVXCQDO-UHFFFAOYSA-N
MW456.62 g/mol
LogP7.06
Rot. Bonds16

About tridecyl 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoate

tridecyl 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoate (PubChem CID 171777033) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is tridecyl 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoate.

Molecular Properties

Compound Nametridecyl 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoate
PubChem CID171777033
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Nametridecyl 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoate
SMILESCCCCCCCCCCCCCOC(=O)c1c(O)cc(O)cc1CCc1ccc(O)cc1
InChIInChI=1S/C28H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-19-33-28(32)27-23(20-25(30)21-26(27)31)16-13-22-14-17-24(29)18-15-22/h14-15,17-18,20-21,29-31H,2-13,16,19H2,1H3
InChIKeyRSNAYARYVXCQDO-UHFFFAOYSA-N
XLogP7.06
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octyl 2,4-dihydroxy-6-methylbenzoate
CID 177440161
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
butane;docosyl 4-hydroxybenzoate
CID 175271638
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
dihexyl 3-hydroxybenzene-1,2-dicarboxylate
CID 151135672
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
octyl 4-butylbenzoate
CID 518663
pentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate
CID 67448541
hexyl 4-hydroxybenzoate;2-hexyl-4-hydroxybenzoic acid
CID 161294107

Frequently Asked Questions

What is the IUPAC name of tridecyl 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoate?
The IUPAC name of tridecyl 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoate (CID 171777033) is tridecyl 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoate.
What is the SMILES notation for tridecyl 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoate?
The canonical SMILES for tridecyl 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoate is CCCCCCCCCCCCCOC(=O)c1c(O)cc(O)cc1CCc1ccc(O)cc1.
What is the InChIKey of tridecyl 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoate?
The InChIKey is RSNAYARYVXCQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-19-33-28(32)27-23(20-25(30)21-26(27)31)16-13-22-14-17-24(29)18-15-22/h14-15,17-18,20-21,29-31H,2-13,16,19H2,1H3.
What are the key properties of tridecyl 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoate?
tridecyl 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoate has a molecular weight of 456.62 g/mol, XLogP of 7.06, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoate is sourced from PubChem (CID 171777033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).