benzene-1,3-diol;4-[3,4-bis(2,4-dihydroxyphenyl)butyl]benzene-1,3-diol;propane

C31H36O8 — CID 157314444

IUPACbenzene-1,3-diol;4-[3,4-bis(2,4-dihydroxyphenyl)butyl]benzene-1,3-diol;propane
SMILESCCC.Oc1ccc(CCC(Cc2ccc(O)cc2O)c2ccc(O)cc2O)c(O)c1.Oc1cccc(O)c1
InChIInChI=1S/C22H22O6.C6H6O2.C3H8/c23-16-5-3-13(20(26)10-16)1-2-14(19-8-7-18(25)12-22(19)28)9-15-4-6-17(24)11-21(15)27;7-5-2-1-3-6(8)4-5;1-3-2/h3-8,10-12,14,23-28H,1-2,9H2;1-4,7-8H;3H2,1-2H3
InChIKeyBDKRHMHDYQZHIH-UHFFFAOYSA-N
MW536.62 g/mol
LogP6.39
Rot. Bonds6

About benzene-1,3-diol;4-[3,4-bis(2,4-dihydroxyphenyl)butyl]benzene-1,3-diol;propane

benzene-1,3-diol;4-[3,4-bis(2,4-dihydroxyphenyl)butyl]benzene-1,3-diol;propane (PubChem CID 157314444) has the molecular formula C31H36O8 and a molecular weight of 536.62 g/mol. Its IUPAC name is benzene-1,3-diol;4-[3,4-bis(2,4-dihydroxyphenyl)butyl]benzene-1,3-diol;propane.

Molecular Properties

Compound Namebenzene-1,3-diol;4-[3,4-bis(2,4-dihydroxyphenyl)butyl]benzene-1,3-diol;propane
PubChem CID157314444
Molecular FormulaC31H36O8
Molecular Weight536.62 g/mol
Exact Mass536.24
IUPAC Namebenzene-1,3-diol;4-[3,4-bis(2,4-dihydroxyphenyl)butyl]benzene-1,3-diol;propane
SMILESCCC.Oc1ccc(CCC(Cc2ccc(O)cc2O)c2ccc(O)cc2O)c(O)c1.Oc1cccc(O)c1
InChIInChI=1S/C22H22O6.C6H6O2.C3H8/c23-16-5-3-13(20(26)10-16)1-2-14(19-8-7-18(25)12-22(19)28)9-15-4-6-17(24)11-21(15)27;7-5-2-1-3-6(8)4-5;1-3-2/h3-8,10-12,14,23-28H,1-2,9H2;1-4,7-8H;3H2,1-2H3
InChIKeyBDKRHMHDYQZHIH-UHFFFAOYSA-N
XLogP6.39
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 56.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;4-[3,4-bis(2,4-dihydroxyphenyl)butyl]benzene-1,3-diol;propane?
The IUPAC name of benzene-1,3-diol;4-[3,4-bis(2,4-dihydroxyphenyl)butyl]benzene-1,3-diol;propane (CID 157314444) is benzene-1,3-diol;4-[3,4-bis(2,4-dihydroxyphenyl)butyl]benzene-1,3-diol;propane.
What is the SMILES notation for benzene-1,3-diol;4-[3,4-bis(2,4-dihydroxyphenyl)butyl]benzene-1,3-diol;propane?
The canonical SMILES for benzene-1,3-diol;4-[3,4-bis(2,4-dihydroxyphenyl)butyl]benzene-1,3-diol;propane is CCC.Oc1ccc(CCC(Cc2ccc(O)cc2O)c2ccc(O)cc2O)c(O)c1.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;4-[3,4-bis(2,4-dihydroxyphenyl)butyl]benzene-1,3-diol;propane?
The InChIKey is BDKRHMHDYQZHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6.C6H6O2.C3H8/c23-16-5-3-13(20(26)10-16)1-2-14(19-8-7-18(25)12-22(19)28)9-15-4-6-17(24)11-21(15)27;7-5-2-1-3-6(8)4-5;1-3-2/h3-8,10-12,14,23-28H,1-2,9H2;1-4,7-8H;3H2,1-2H3.
What are the key properties of benzene-1,3-diol;4-[3,4-bis(2,4-dihydroxyphenyl)butyl]benzene-1,3-diol;propane?
benzene-1,3-diol;4-[3,4-bis(2,4-dihydroxyphenyl)butyl]benzene-1,3-diol;propane has a molecular weight of 536.62 g/mol, XLogP of 6.39, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;4-[3,4-bis(2,4-dihydroxyphenyl)butyl]benzene-1,3-diol;propane is sourced from PubChem (CID 157314444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).