bis(5-hydroxypentyl) carbonate;bis(3-hydroxyphenyl) carbonate;6-hydroxyhexyl 6-hydroxyhexanoate

C36H56O14 — CID 90713075

IUPACbis(5-hydroxypentyl) carbonate;bis(3-hydroxyphenyl) carbonate;6-hydroxyhexyl 6-hydroxyhexanoate
SMILESO=C(CCCCCO)OCCCCCCO.O=C(OCCCCCO)OCCCCCO.O=C(Oc1cccc(O)c1)Oc1cccc(O)c1
InChIInChI=1S/C13H10O5.C12H24O4.C11H22O5/c14-9-3-1-5-11(7-9)17-13(16)18-12-6-2-4-10(15)8-12;13-9-5-1-2-7-11-16-12(15)8-4-3-6-10-14;12-7-3-1-5-9-15-11(14)16-10-6-2-4-8-13/h1-8,14-15H;13-14H,1-11H2;12-13H,1-10H2
InChIKeyGGHGJVHFUNZGGF-UHFFFAOYSA-N
MW712.83 g/mol
LogP5.78
Rot. Bonds23

About bis(5-hydroxypentyl) carbonate;bis(3-hydroxyphenyl) carbonate;6-hydroxyhexyl 6-hydroxyhexanoate

bis(5-hydroxypentyl) carbonate;bis(3-hydroxyphenyl) carbonate;6-hydroxyhexyl 6-hydroxyhexanoate (PubChem CID 90713075) has the molecular formula C36H56O14 and a molecular weight of 712.83 g/mol. Its IUPAC name is bis(5-hydroxypentyl) carbonate;bis(3-hydroxyphenyl) carbonate;6-hydroxyhexyl 6-hydroxyhexanoate.

Molecular Properties

Compound Namebis(5-hydroxypentyl) carbonate;bis(3-hydroxyphenyl) carbonate;6-hydroxyhexyl 6-hydroxyhexanoate
PubChem CID90713075
Molecular FormulaC36H56O14
Molecular Weight712.83 g/mol
Exact Mass712.37
IUPAC Namebis(5-hydroxypentyl) carbonate;bis(3-hydroxyphenyl) carbonate;6-hydroxyhexyl 6-hydroxyhexanoate
SMILESO=C(CCCCCO)OCCCCCCO.O=C(OCCCCCO)OCCCCCO.O=C(Oc1cccc(O)c1)Oc1cccc(O)c1
InChIInChI=1S/C13H10O5.C12H24O4.C11H22O5/c14-9-3-1-5-11(7-9)17-13(16)18-12-6-2-4-10(15)8-12;13-9-5-1-2-7-11-16-12(15)8-4-3-6-10-14;12-7-3-1-5-9-15-11(14)16-10-6-2-4-8-13/h1-8,14-15H;13-14H,1-11H2;12-13H,1-10H2
InChIKeyGGHGJVHFUNZGGF-UHFFFAOYSA-N
XLogP5.78
TPSA218.74 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500712.83
LogP ≤ 55.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate
CID 66808075
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
bis(4-hydroxybutyl) octanedioate
CID 58519863
6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
CID 158211085
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
9-[3-(3-hydroxyphenoxy)phenoxy]-9-oxononanoic acid
CID 66846062
(3-hydroxyphenyl) pentanoate
CID 68903948
1-O-hexyl 4-O-(3-methylphenyl) butanedioate
CID 91702060
10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
CID 91729529
1-O-decyl 10-O-(3-ethylphenyl) decanedioate
CID 91711606

Frequently Asked Questions

What is the IUPAC name of bis(5-hydroxypentyl) carbonate;bis(3-hydroxyphenyl) carbonate;6-hydroxyhexyl 6-hydroxyhexanoate?
The IUPAC name of bis(5-hydroxypentyl) carbonate;bis(3-hydroxyphenyl) carbonate;6-hydroxyhexyl 6-hydroxyhexanoate (CID 90713075) is bis(5-hydroxypentyl) carbonate;bis(3-hydroxyphenyl) carbonate;6-hydroxyhexyl 6-hydroxyhexanoate.
What is the SMILES notation for bis(5-hydroxypentyl) carbonate;bis(3-hydroxyphenyl) carbonate;6-hydroxyhexyl 6-hydroxyhexanoate?
The canonical SMILES for bis(5-hydroxypentyl) carbonate;bis(3-hydroxyphenyl) carbonate;6-hydroxyhexyl 6-hydroxyhexanoate is O=C(CCCCCO)OCCCCCCO.O=C(OCCCCCO)OCCCCCO.O=C(Oc1cccc(O)c1)Oc1cccc(O)c1.
What is the InChIKey of bis(5-hydroxypentyl) carbonate;bis(3-hydroxyphenyl) carbonate;6-hydroxyhexyl 6-hydroxyhexanoate?
The InChIKey is GGHGJVHFUNZGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5.C12H24O4.C11H22O5/c14-9-3-1-5-11(7-9)17-13(16)18-12-6-2-4-10(15)8-12;13-9-5-1-2-7-11-16-12(15)8-4-3-6-10-14;12-7-3-1-5-9-15-11(14)16-10-6-2-4-8-13/h1-8,14-15H;13-14H,1-11H2;12-13H,1-10H2.
What are the key properties of bis(5-hydroxypentyl) carbonate;bis(3-hydroxyphenyl) carbonate;6-hydroxyhexyl 6-hydroxyhexanoate?
bis(5-hydroxypentyl) carbonate;bis(3-hydroxyphenyl) carbonate;6-hydroxyhexyl 6-hydroxyhexanoate has a molecular weight of 712.83 g/mol, XLogP of 5.78, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-hydroxypentyl) carbonate;bis(3-hydroxyphenyl) carbonate;6-hydroxyhexyl 6-hydroxyhexanoate is sourced from PubChem (CID 90713075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).