bis(3,4-dihydroxyphenyl) heptanedioate

C19H20O8 — CID 139661214

IUPACbis(3,4-dihydroxyphenyl) heptanedioate
SMILESO=C(CCCCCC(=O)Oc1ccc(O)c(O)c1)Oc1ccc(O)c(O)c1
InChIInChI=1S/C19H20O8/c20-14-8-6-12(10-16(14)22)26-18(24)4-2-1-3-5-19(25)27-13-7-9-15(21)17(23)11-13/h6-11,20-23H,1-5H2
InChIKeyDRBHYQZNBIAZGM-UHFFFAOYSA-N
MW376.36 g/mol
LogP2.97
Rot. Bonds8

About bis(3,4-dihydroxyphenyl) heptanedioate

bis(3,4-dihydroxyphenyl) heptanedioate (PubChem CID 139661214) has the molecular formula C19H20O8 and a molecular weight of 376.36 g/mol. Its IUPAC name is bis(3,4-dihydroxyphenyl) heptanedioate.

Molecular Properties

Compound Namebis(3,4-dihydroxyphenyl) heptanedioate
PubChem CID139661214
Molecular FormulaC19H20O8
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Namebis(3,4-dihydroxyphenyl) heptanedioate
SMILESO=C(CCCCCC(=O)Oc1ccc(O)c(O)c1)Oc1ccc(O)c(O)c1
InChIInChI=1S/C19H20O8/c20-14-8-6-12(10-16(14)22)26-18(24)4-2-1-3-5-19(25)27-13-7-9-15(21)17(23)11-13/h6-11,20-23H,1-5H2
InChIKeyDRBHYQZNBIAZGM-UHFFFAOYSA-N
XLogP2.97
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(3,4,5-trihydroxyphenyl) nonanedioate
CID 139657055
bis(4-hydroxyphenyl) hexanedioate
CID 66769037
bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate
CID 66808075
bis(4-methoxyphenyl) octanedioate
CID 89115465
bis(2H-benzotriazol-5-yl) decanedioate
CID 134605759
(3,4-dihydroxyphenyl) propanoate;methanesulfonic acid
CID 159183845
diphenyl nonanedioate
CID 18428919
bis(3,5-dihydroxyphenyl) pentanedioate
CID 54168599
8-naphthalen-2-yloxy-8-oxooctanoic acid
CID 70617046
(3,4-dimethylphenyl) octanoate
CID 91711444
(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate
CID 68852300
bis(4-methylphenyl) hexanedioate
CID 521615

Frequently Asked Questions

What is the IUPAC name of bis(3,4-dihydroxyphenyl) heptanedioate?
The IUPAC name of bis(3,4-dihydroxyphenyl) heptanedioate (CID 139661214) is bis(3,4-dihydroxyphenyl) heptanedioate.
What is the SMILES notation for bis(3,4-dihydroxyphenyl) heptanedioate?
The canonical SMILES for bis(3,4-dihydroxyphenyl) heptanedioate is O=C(CCCCCC(=O)Oc1ccc(O)c(O)c1)Oc1ccc(O)c(O)c1.
What is the InChIKey of bis(3,4-dihydroxyphenyl) heptanedioate?
The InChIKey is DRBHYQZNBIAZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O8/c20-14-8-6-12(10-16(14)22)26-18(24)4-2-1-3-5-19(25)27-13-7-9-15(21)17(23)11-13/h6-11,20-23H,1-5H2.
What are the key properties of bis(3,4-dihydroxyphenyl) heptanedioate?
bis(3,4-dihydroxyphenyl) heptanedioate has a molecular weight of 376.36 g/mol, XLogP of 2.97, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4-dihydroxyphenyl) heptanedioate is sourced from PubChem (CID 139661214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).