[1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate

C21H34O5 — CID 73074956

IUPAC[1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate
SMILESCCC(O)CCCCCCCCC(Cc1cc(O)cc(O)c1)OC(C)=O
InChIInChI=1S/C21H34O5/c1-3-18(23)10-8-6-4-5-7-9-11-21(26-16(2)22)14-17-12-19(24)15-20(25)13-17/h12-13,15,18,21,23-25H,3-11,14H2,1-2H3
InChIKeyNNSXNUFHPOAPLQ-UHFFFAOYSA-N
MW366.50 g/mol
LogP4.46
Rot. Bonds13

About [1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate

[1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate (PubChem CID 73074956) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is [1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate.

Molecular Properties

Compound Name[1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate
PubChem CID73074956
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name[1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate
SMILESCCC(O)CCCCCCCCC(Cc1cc(O)cc(O)c1)OC(C)=O
InChIInChI=1S/C21H34O5/c1-3-18(23)10-8-6-4-5-7-9-11-21(26-16(2)22)14-17-12-19(24)15-20(25)13-17/h12-13,15,18,21,23-25H,3-11,14H2,1-2H3
InChIKeyNNSXNUFHPOAPLQ-UHFFFAOYSA-N
XLogP4.46
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.46
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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Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate?
The IUPAC name of [1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate (CID 73074956) is [1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate.
What is the SMILES notation for [1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate?
The canonical SMILES for [1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate is CCC(O)CCCCCCCCC(Cc1cc(O)cc(O)c1)OC(C)=O.
What is the InChIKey of [1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate?
The InChIKey is NNSXNUFHPOAPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5/c1-3-18(23)10-8-6-4-5-7-9-11-21(26-16(2)22)14-17-12-19(24)15-20(25)13-17/h12-13,15,18,21,23-25H,3-11,14H2,1-2H3.
What are the key properties of [1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate?
[1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate has a molecular weight of 366.50 g/mol, XLogP of 4.46, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate is sourced from PubChem (CID 73074956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).