bis(3,5-dihydroxyphenyl) 2-pentylpropanedioate

C20H22O8 — CID 139654741

IUPACbis(3,5-dihydroxyphenyl) 2-pentylpropanedioate
SMILESCCCCCC(C(=O)Oc1cc(O)cc(O)c1)C(=O)Oc1cc(O)cc(O)c1
InChIInChI=1S/C20H22O8/c1-2-3-4-5-18(19(25)27-16-8-12(21)6-13(22)9-16)20(26)28-17-10-14(23)7-15(24)11-17/h6-11,18,21-24H,2-5H2,1H3
InChIKeyXJAXLWLWMKDESC-UHFFFAOYSA-N
MW390.39 g/mol
LogP3.22
Rot. Bonds8

About bis(3,5-dihydroxyphenyl) 2-pentylpropanedioate

bis(3,5-dihydroxyphenyl) 2-pentylpropanedioate (PubChem CID 139654741) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is bis(3,5-dihydroxyphenyl) 2-pentylpropanedioate.

Molecular Properties

Compound Namebis(3,5-dihydroxyphenyl) 2-pentylpropanedioate
PubChem CID139654741
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Namebis(3,5-dihydroxyphenyl) 2-pentylpropanedioate
SMILESCCCCCC(C(=O)Oc1cc(O)cc(O)c1)C(=O)Oc1cc(O)cc(O)c1
InChIInChI=1S/C20H22O8/c1-2-3-4-5-18(19(25)27-16-8-12(21)6-13(22)9-16)20(26)28-17-10-14(23)7-15(24)11-17/h6-11,18,21-24H,2-5H2,1H3
InChIKeyXJAXLWLWMKDESC-UHFFFAOYSA-N
XLogP3.22
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3,5-dihydroxyphenyl) 2-pentylpropanedioate?
The IUPAC name of bis(3,5-dihydroxyphenyl) 2-pentylpropanedioate (CID 139654741) is bis(3,5-dihydroxyphenyl) 2-pentylpropanedioate.
What is the SMILES notation for bis(3,5-dihydroxyphenyl) 2-pentylpropanedioate?
The canonical SMILES for bis(3,5-dihydroxyphenyl) 2-pentylpropanedioate is CCCCCC(C(=O)Oc1cc(O)cc(O)c1)C(=O)Oc1cc(O)cc(O)c1.
What is the InChIKey of bis(3,5-dihydroxyphenyl) 2-pentylpropanedioate?
The InChIKey is XJAXLWLWMKDESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O8/c1-2-3-4-5-18(19(25)27-16-8-12(21)6-13(22)9-16)20(26)28-17-10-14(23)7-15(24)11-17/h6-11,18,21-24H,2-5H2,1H3.
What are the key properties of bis(3,5-dihydroxyphenyl) 2-pentylpropanedioate?
bis(3,5-dihydroxyphenyl) 2-pentylpropanedioate has a molecular weight of 390.39 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dihydroxyphenyl) 2-pentylpropanedioate is sourced from PubChem (CID 139654741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).