bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate

C40H44O12 — CID 66808075

IUPACbis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate
SMILESO=C(CCCCC(=O)Oc1cccc(O)c1)Oc1cccc(O)c1.O=C(CCCCCCCCC(=O)Oc1cccc(O)c1)Oc1cccc(O)c1
InChIInChI=1S/C22H26O6.C18H18O6/c23-17-9-7-11-19(15-17)27-21(25)13-5-3-1-2-4-6-14-22(26)28-20-12-8-10-18(24)16-20;19-13-5-3-7-15(11-13)23-17(21)9-1-2-10-18(22)24-16-8-4-6-14(20)12-16/h7-12,15-16,23-24H,1-6,13-14H2;3-8,11-12,19-20H,1-2,9-10H2
InChIKeySBHXOBUIRRVVEV-UHFFFAOYSA-N
MW716.78 g/mol
LogP7.90
Rot. Bonds18

About bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate

bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate (PubChem CID 66808075) has the molecular formula C40H44O12 and a molecular weight of 716.78 g/mol. Its IUPAC name is bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate.

Molecular Properties

Compound Namebis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate
PubChem CID66808075
Molecular FormulaC40H44O12
Molecular Weight716.78 g/mol
Exact Mass716.28
IUPAC Namebis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate
SMILESO=C(CCCCC(=O)Oc1cccc(O)c1)Oc1cccc(O)c1.O=C(CCCCCCCCC(=O)Oc1cccc(O)c1)Oc1cccc(O)c1
InChIInChI=1S/C22H26O6.C18H18O6/c23-17-9-7-11-19(15-17)27-21(25)13-5-3-1-2-4-6-14-22(26)28-20-12-8-10-18(24)16-20;19-13-5-3-7-15(11-13)23-17(21)9-1-2-10-18(22)24-16-8-4-6-14(20)12-16/h7-12,15-16,23-24H,1-6,13-14H2;3-8,11-12,19-20H,1-2,9-10H2
InChIKeySBHXOBUIRRVVEV-UHFFFAOYSA-N
XLogP7.90
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.78
LogP ≤ 57.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

(3-hydroxyphenyl) pentanoate
CID 68903948
9-[3-(3-hydroxyphenoxy)phenoxy]-9-oxononanoic acid
CID 66846062
bis(3,4-dihydroxyphenyl) heptanedioate
CID 139661214
diphenyl nonanedioate
CID 18428919
bis(3-fluorophenyl) hexanedioate
CID 91704929
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
(3-methylphenyl) 11-bromoundecanoate
CID 15852167
bis(5-hydroxypentyl) carbonate;bis(3-hydroxyphenyl) carbonate;6-hydroxyhexyl 6-hydroxyhexanoate
CID 90713075
[3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate
CID 46863601
bis(3-methylphenyl) pentanedioate
CID 70246036
bis(3,4,5-trihydroxyphenyl) nonanedioate
CID 139657055
bis(3,5-dihydroxyphenyl) pentanedioate
CID 54168599

Frequently Asked Questions

What is the IUPAC name of bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate?
The IUPAC name of bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate (CID 66808075) is bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate.
What is the SMILES notation for bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate?
The canonical SMILES for bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate is O=C(CCCCC(=O)Oc1cccc(O)c1)Oc1cccc(O)c1.O=C(CCCCCCCCC(=O)Oc1cccc(O)c1)Oc1cccc(O)c1.
What is the InChIKey of bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate?
The InChIKey is SBHXOBUIRRVVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6.C18H18O6/c23-17-9-7-11-19(15-17)27-21(25)13-5-3-1-2-4-6-14-22(26)28-20-12-8-10-18(24)16-20;19-13-5-3-7-15(11-13)23-17(21)9-1-2-10-18(22)24-16-8-4-6-14(20)12-16/h7-12,15-16,23-24H,1-6,13-14H2;3-8,11-12,19-20H,1-2,9-10H2.
What are the key properties of bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate?
bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate has a molecular weight of 716.78 g/mol, XLogP of 7.90, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate is sourced from PubChem (CID 66808075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).