benzene-1,4-diol;2,2-bis(hydroxymethyl)propane-1,3-diol;hexakis(2-methylprop-2-enoic acid)

C35H54O18 — CID 67645342

IUPACbenzene-1,4-diol;2,2-bis(hydroxymethyl)propane-1,3-diol;hexakis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.OCC(CO)(CO)CO.Oc1ccc(O)cc1
InChIInChI=1S/C6H6O2.C5H12O4.6C4H6O2/c7-5-1-2-6(8)4-3-5;6-1-5(2-7,3-8)4-9;6*1-3(2)4(5)6/h1-4,7-8H;6-9H,1-4H2;6*1H2,2H3,(H,5,6)
InChIKeyONVNACDYCDXJCX-UHFFFAOYSA-N
MW762.80 g/mol
LogP2.92
Rot. Bonds10

About benzene-1,4-diol;2,2-bis(hydroxymethyl)propane-1,3-diol;hexakis(2-methylprop-2-enoic acid)

benzene-1,4-diol;2,2-bis(hydroxymethyl)propane-1,3-diol;hexakis(2-methylprop-2-enoic acid) (PubChem CID 67645342) has the molecular formula C35H54O18 and a molecular weight of 762.80 g/mol. Its IUPAC name is benzene-1,4-diol;2,2-bis(hydroxymethyl)propane-1,3-diol;hexakis(2-methylprop-2-enoic acid).

Molecular Properties

Compound Namebenzene-1,4-diol;2,2-bis(hydroxymethyl)propane-1,3-diol;hexakis(2-methylprop-2-enoic acid)
PubChem CID67645342
Molecular FormulaC35H54O18
Molecular Weight762.80 g/mol
Exact Mass762.33
IUPAC Namebenzene-1,4-diol;2,2-bis(hydroxymethyl)propane-1,3-diol;hexakis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.OCC(CO)(CO)CO.Oc1ccc(O)cc1
InChIInChI=1S/C6H6O2.C5H12O4.6C4H6O2/c7-5-1-2-6(8)4-3-5;6-1-5(2-7,3-8)4-9;6*1-3(2)4(5)6/h1-4,7-8H;6-9H,1-4H2;6*1H2,2H3,(H,5,6)
InChIKeyONVNACDYCDXJCX-UHFFFAOYSA-N
XLogP2.92
TPSA345.18 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.80
LogP ≤ 52.92
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diol;2,2-bis(hydroxymethyl)propane-1,3-diol;hexakis(2-methylprop-2-enoic acid)?
The IUPAC name of benzene-1,4-diol;2,2-bis(hydroxymethyl)propane-1,3-diol;hexakis(2-methylprop-2-enoic acid) (CID 67645342) is benzene-1,4-diol;2,2-bis(hydroxymethyl)propane-1,3-diol;hexakis(2-methylprop-2-enoic acid).
What is the SMILES notation for benzene-1,4-diol;2,2-bis(hydroxymethyl)propane-1,3-diol;hexakis(2-methylprop-2-enoic acid)?
The canonical SMILES for benzene-1,4-diol;2,2-bis(hydroxymethyl)propane-1,3-diol;hexakis(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.OCC(CO)(CO)CO.Oc1ccc(O)cc1.
What is the InChIKey of benzene-1,4-diol;2,2-bis(hydroxymethyl)propane-1,3-diol;hexakis(2-methylprop-2-enoic acid)?
The InChIKey is ONVNACDYCDXJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.C5H12O4.6C4H6O2/c7-5-1-2-6(8)4-3-5;6-1-5(2-7,3-8)4-9;6*1-3(2)4(5)6/h1-4,7-8H;6-9H,1-4H2;6*1H2,2H3,(H,5,6).
What are the key properties of benzene-1,4-diol;2,2-bis(hydroxymethyl)propane-1,3-diol;hexakis(2-methylprop-2-enoic acid)?
benzene-1,4-diol;2,2-bis(hydroxymethyl)propane-1,3-diol;hexakis(2-methylprop-2-enoic acid) has a molecular weight of 762.80 g/mol, XLogP of 2.92, 10 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diol;2,2-bis(hydroxymethyl)propane-1,3-diol;hexakis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 67645342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).