bis(4-hydroxyphenyl) hexanedioate

C18H18O6 — CID 66769037

IUPACbis(4-hydroxyphenyl) hexanedioate
SMILESO=C(CCCCC(=O)Oc1ccc(O)cc1)Oc1ccc(O)cc1
InChIInChI=1S/C18H18O6/c19-13-5-9-15(10-6-13)23-17(21)3-1-2-4-18(22)24-16-11-7-14(20)8-12-16/h5-12,19-20H,1-4H2
InChIKeyJMOWLADXOKKZQZ-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.17
Rot. Bonds7

About bis(4-hydroxyphenyl) hexanedioate

bis(4-hydroxyphenyl) hexanedioate (PubChem CID 66769037) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is bis(4-hydroxyphenyl) hexanedioate.

Molecular Properties

Compound Namebis(4-hydroxyphenyl) hexanedioate
PubChem CID66769037
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Namebis(4-hydroxyphenyl) hexanedioate
SMILESO=C(CCCCC(=O)Oc1ccc(O)cc1)Oc1ccc(O)cc1
InChIInChI=1S/C18H18O6/c19-13-5-9-15(10-6-13)23-17(21)3-1-2-4-18(22)24-16-11-7-14(20)8-12-16/h5-12,19-20H,1-4H2
InChIKeyJMOWLADXOKKZQZ-UHFFFAOYSA-N
XLogP3.17
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxyphenyl) 4-phenylbutanoate
CID 66680445
bis(4-methylphenyl) hexanedioate
CID 521615
bis(3,4-dihydroxyphenyl) heptanedioate
CID 139661214
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate
CID 71326283
[4-(4-hydroxyphenyl)sulfonylphenyl] decanoate
CID 23320388
(4-formylphenyl) octanoate;4-hydroxybenzaldehyde
CID 161257704
bis(4-methoxyphenyl) octanedioate
CID 89115465
diphenyl nonanedioate
CID 18428919
(4-hydroxyphenyl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 57045611
bis(4-propan-2-yloxyphenyl) hexanedioate
CID 4299383
(4-hydroxyphenyl) 4-bromo-4-sulfanylbutanoate
CID 174520728
bis(3,4,5-trihydroxyphenyl) nonanedioate
CID 139657055

Frequently Asked Questions

What is the IUPAC name of bis(4-hydroxyphenyl) hexanedioate?
The IUPAC name of bis(4-hydroxyphenyl) hexanedioate (CID 66769037) is bis(4-hydroxyphenyl) hexanedioate.
What is the SMILES notation for bis(4-hydroxyphenyl) hexanedioate?
The canonical SMILES for bis(4-hydroxyphenyl) hexanedioate is O=C(CCCCC(=O)Oc1ccc(O)cc1)Oc1ccc(O)cc1.
What is the InChIKey of bis(4-hydroxyphenyl) hexanedioate?
The InChIKey is JMOWLADXOKKZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c19-13-5-9-15(10-6-13)23-17(21)3-1-2-4-18(22)24-16-11-7-14(20)8-12-16/h5-12,19-20H,1-4H2.
What are the key properties of bis(4-hydroxyphenyl) hexanedioate?
bis(4-hydroxyphenyl) hexanedioate has a molecular weight of 330.34 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxyphenyl) hexanedioate is sourced from PubChem (CID 66769037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).