bis(3-hydroxypropyl) carbonate;bis(4-(4-hydroxybutoxy)butan-1-ol);1-O-[4-(2-hydroxyethoxy)butyl] 6-O-[2-(2-hydroxyethoxy)ethyl] hexanedioate

C39H80O19 — CID 159552787

IUPACbis(3-hydroxypropyl) carbonate;bis(4-(4-hydroxybutoxy)butan-1-ol);1-O-[4-(2-hydroxyethoxy)butyl] 6-O-[2-(2-hydroxyethoxy)ethyl] hexanedioate
SMILESO=C(CCCCC(=O)OCCOCCO)OCCCCOCCO.O=C(OCCCO)OCCCO.OCCCCOCCCCO.OCCCCOCCCCO
InChIInChI=1S/C16H30O8.2C8H18O3.C7H14O5/c17-7-11-21-9-3-4-10-23-15(19)5-1-2-6-16(20)24-14-13-22-12-8-18;2*9-5-1-3-7-11-8-4-2-6-10;8-3-1-5-11-7(10)12-6-2-4-9/h17-18H,1-14H2;2*9-10H,1-8H2;8-9H,1-6H2
InChIKeyMFPIUEUADSJEFX-UHFFFAOYSA-N
MW853.05 g/mol
LogP1.43
Rot. Bonds39

About bis(3-hydroxypropyl) carbonate;bis(4-(4-hydroxybutoxy)butan-1-ol);1-O-[4-(2-hydroxyethoxy)butyl] 6-O-[2-(2-hydroxyethoxy)ethyl] hexanedioate

bis(3-hydroxypropyl) carbonate;bis(4-(4-hydroxybutoxy)butan-1-ol);1-O-[4-(2-hydroxyethoxy)butyl] 6-O-[2-(2-hydroxyethoxy)ethyl] hexanedioate (PubChem CID 159552787) has the molecular formula C39H80O19 and a molecular weight of 853.05 g/mol. Its IUPAC name is bis(3-hydroxypropyl) carbonate;bis(4-(4-hydroxybutoxy)butan-1-ol);1-O-[4-(2-hydroxyethoxy)butyl] 6-O-[2-(2-hydroxyethoxy)ethyl] hexanedioate.

Molecular Properties

Compound Namebis(3-hydroxypropyl) carbonate;bis(4-(4-hydroxybutoxy)butan-1-ol);1-O-[4-(2-hydroxyethoxy)butyl] 6-O-[2-(2-hydroxyethoxy)ethyl] hexanedioate
PubChem CID159552787
Molecular FormulaC39H80O19
Molecular Weight853.05 g/mol
Exact Mass852.53
IUPAC Namebis(3-hydroxypropyl) carbonate;bis(4-(4-hydroxybutoxy)butan-1-ol);1-O-[4-(2-hydroxyethoxy)butyl] 6-O-[2-(2-hydroxyethoxy)ethyl] hexanedioate
SMILESO=C(CCCCC(=O)OCCOCCO)OCCCCOCCO.O=C(OCCCO)OCCCO.OCCCCOCCCCO.OCCCCOCCCCO
InChIInChI=1S/C16H30O8.2C8H18O3.C7H14O5/c17-7-11-21-9-3-4-10-23-15(19)5-1-2-6-16(20)24-14-13-22-12-8-18;2*9-5-1-3-7-11-8-4-2-6-10;8-3-1-5-11-7(10)12-6-2-4-9/h17-18H,1-14H2;2*9-10H,1-8H2;8-9H,1-6H2
InChIKeyMFPIUEUADSJEFX-UHFFFAOYSA-N
XLogP1.43
TPSA286.89 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds39
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.05
LogP ≤ 51.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

12-O-[2-[2-[2-[12-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-12-oxododecanoyl]oxyethoxy]ethoxy]ethyl] 1-O-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] dodecanedioate
CID 102469729
6-O-[2-(2-hydroxyethoxy)ethyl] 1-O-(2-hydroxyethyl) hexanedioate
CID 87303267
3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate
CID 158830331
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
bis(4-hydroxybutyl) octanedioate
CID 58519863
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-aminopentanoate
CID 175059981
6-O-[2-(2,2-dimethylpropoxy)ethyl] 1-O-(4-hydroxybutyl) hexanedioate
CID 175013288
6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
CID 158211085
2-(2-hydroxyethoxy)ethyl 6-oxoheptanoate
CID 118889300
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl decanoate
CID 139596714
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl nonanoate
CID 139594206

Frequently Asked Questions

What is the IUPAC name of bis(3-hydroxypropyl) carbonate;bis(4-(4-hydroxybutoxy)butan-1-ol);1-O-[4-(2-hydroxyethoxy)butyl] 6-O-[2-(2-hydroxyethoxy)ethyl] hexanedioate?
The IUPAC name of bis(3-hydroxypropyl) carbonate;bis(4-(4-hydroxybutoxy)butan-1-ol);1-O-[4-(2-hydroxyethoxy)butyl] 6-O-[2-(2-hydroxyethoxy)ethyl] hexanedioate (CID 159552787) is bis(3-hydroxypropyl) carbonate;bis(4-(4-hydroxybutoxy)butan-1-ol);1-O-[4-(2-hydroxyethoxy)butyl] 6-O-[2-(2-hydroxyethoxy)ethyl] hexanedioate.
What is the SMILES notation for bis(3-hydroxypropyl) carbonate;bis(4-(4-hydroxybutoxy)butan-1-ol);1-O-[4-(2-hydroxyethoxy)butyl] 6-O-[2-(2-hydroxyethoxy)ethyl] hexanedioate?
The canonical SMILES for bis(3-hydroxypropyl) carbonate;bis(4-(4-hydroxybutoxy)butan-1-ol);1-O-[4-(2-hydroxyethoxy)butyl] 6-O-[2-(2-hydroxyethoxy)ethyl] hexanedioate is O=C(CCCCC(=O)OCCOCCO)OCCCCOCCO.O=C(OCCCO)OCCCO.OCCCCOCCCCO.OCCCCOCCCCO.
What is the InChIKey of bis(3-hydroxypropyl) carbonate;bis(4-(4-hydroxybutoxy)butan-1-ol);1-O-[4-(2-hydroxyethoxy)butyl] 6-O-[2-(2-hydroxyethoxy)ethyl] hexanedioate?
The InChIKey is MFPIUEUADSJEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O8.2C8H18O3.C7H14O5/c17-7-11-21-9-3-4-10-23-15(19)5-1-2-6-16(20)24-14-13-22-12-8-18;2*9-5-1-3-7-11-8-4-2-6-10;8-3-1-5-11-7(10)12-6-2-4-9/h17-18H,1-14H2;2*9-10H,1-8H2;8-9H,1-6H2.
What are the key properties of bis(3-hydroxypropyl) carbonate;bis(4-(4-hydroxybutoxy)butan-1-ol);1-O-[4-(2-hydroxyethoxy)butyl] 6-O-[2-(2-hydroxyethoxy)ethyl] hexanedioate?
bis(3-hydroxypropyl) carbonate;bis(4-(4-hydroxybutoxy)butan-1-ol);1-O-[4-(2-hydroxyethoxy)butyl] 6-O-[2-(2-hydroxyethoxy)ethyl] hexanedioate has a molecular weight of 853.05 g/mol, XLogP of 1.43, 39 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-hydroxypropyl) carbonate;bis(4-(4-hydroxybutoxy)butan-1-ol);1-O-[4-(2-hydroxyethoxy)butyl] 6-O-[2-(2-hydroxyethoxy)ethyl] hexanedioate is sourced from PubChem (CID 159552787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).