[3-[2-[3-[2-[3-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutyl] methoxymethoxymethoxymethoxymethyl carbonate

C37H68O21 — CID 130210461

IUPAC[3-[2-[3-[2-[3-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutyl] methoxymethoxymethoxymethoxymethyl carbonate
SMILESCOCOCOCOCOC(=O)OCCC(C)(C)OCCOC(=O)OCCC(C)(C)OCCOC(=O)OCCC(C)(C)OCCOC(=O)OCCC(C)(C)OCCO
InChIInChI=1S/C37H68O21/c1-34(2,55-19-14-38)10-15-47-30(39)51-20-23-56-35(3,4)11-16-48-31(40)52-21-24-57-36(5,6)12-17-49-32(41)53-22-25-58-37(7,8)13-18-50-33(42)54-29-46-28-45-27-44-26-43-9/h38H,10-29H2,1-9H3
InChIKeyPMWJQOPZNLHECT-UHFFFAOYSA-N
MW848.93 g/mol
LogP4.86
Rot. Bonds35

About [3-[2-[3-[2-[3-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutyl] methoxymethoxymethoxymethoxymethyl carbonate

[3-[2-[3-[2-[3-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutyl] methoxymethoxymethoxymethoxymethyl carbonate (PubChem CID 130210461) has the molecular formula C37H68O21 and a molecular weight of 848.93 g/mol. Its IUPAC name is [3-[2-[3-[2-[3-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutyl] methoxymethoxymethoxymethoxymethyl carbonate.

Molecular Properties

Compound Name[3-[2-[3-[2-[3-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutyl] methoxymethoxymethoxymethoxymethyl carbonate
PubChem CID130210461
Molecular FormulaC37H68O21
Molecular Weight848.93 g/mol
Exact Mass848.43
IUPAC Name[3-[2-[3-[2-[3-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutyl] methoxymethoxymethoxymethoxymethyl carbonate
SMILESCOCOCOCOCOC(=O)OCCC(C)(C)OCCOC(=O)OCCC(C)(C)OCCOC(=O)OCCC(C)(C)OCCOC(=O)OCCC(C)(C)OCCO
InChIInChI=1S/C37H68O21/c1-34(2,55-19-14-38)10-15-47-30(39)51-20-23-56-35(3,4)11-16-48-31(40)52-21-24-57-36(5,6)12-17-49-32(41)53-22-25-58-37(7,8)13-18-50-33(42)54-29-46-28-45-27-44-26-43-9/h38H,10-29H2,1-9H3
InChIKeyPMWJQOPZNLHECT-UHFFFAOYSA-N
XLogP4.86
TPSA236.19 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.93
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [3-[2-[3-[2-[3-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutyl] methoxymethoxymethoxymethoxymethyl carbonate with MolForge

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Related Compounds

4-(2-hydroxyethoxy)-4-methylpentanamide
CID 167307614
3-[3-(2-hydroxyethoxy)-3-methylbutoxy]-3-methylbutanoic acid
CID 166655528
(3-methoxy-3-methylbutoxy)carbonyl (3-methoxy-3-methylbutyl) carbonate
CID 140987016
4-[3-(2-methoxyethoxy)-3-methylbutoxy]-4-methylpentanoic acid
CID 142009252
ethane;[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] N-methylcarbamate
CID 143339482
3-(methoxymethoxy)-3-methylbutan-1-ol
CID 55264350
ethane-1,2-diol;(3-methoxy-3-methylbutyl) acetate
CID 146356038
2-(2-hydroxyethoxy)-2-methylpropanamide
CID 173016422
N-[2-[3-(fluoromethoxy)-3-methylbutoxy]-2-methylpropyl]carbamoyl fluoride
CID 166716428
2-[2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-2-oxoethoxy]acetic acid
CID 89073210
[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl] 3-methylpentan-3-yl carbonate
CID 130220570
ethoxycarbonyloxymethoxymethyl ethyl carbonate
CID 142756637

Frequently Asked Questions

What is the IUPAC name of [3-[2-[3-[2-[3-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutyl] methoxymethoxymethoxymethoxymethyl carbonate?
The IUPAC name of [3-[2-[3-[2-[3-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutyl] methoxymethoxymethoxymethoxymethyl carbonate (CID 130210461) is [3-[2-[3-[2-[3-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutyl] methoxymethoxymethoxymethoxymethyl carbonate.
What is the SMILES notation for [3-[2-[3-[2-[3-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutyl] methoxymethoxymethoxymethoxymethyl carbonate?
The canonical SMILES for [3-[2-[3-[2-[3-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutyl] methoxymethoxymethoxymethoxymethyl carbonate is COCOCOCOCOC(=O)OCCC(C)(C)OCCOC(=O)OCCC(C)(C)OCCOC(=O)OCCC(C)(C)OCCOC(=O)OCCC(C)(C)OCCO.
What is the InChIKey of [3-[2-[3-[2-[3-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutyl] methoxymethoxymethoxymethoxymethyl carbonate?
The InChIKey is PMWJQOPZNLHECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68O21/c1-34(2,55-19-14-38)10-15-47-30(39)51-20-23-56-35(3,4)11-16-48-31(40)52-21-24-57-36(5,6)12-17-49-32(41)53-22-25-58-37(7,8)13-18-50-33(42)54-29-46-28-45-27-44-26-43-9/h38H,10-29H2,1-9H3.
What are the key properties of [3-[2-[3-[2-[3-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutyl] methoxymethoxymethoxymethoxymethyl carbonate?
[3-[2-[3-[2-[3-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutyl] methoxymethoxymethoxymethoxymethyl carbonate has a molecular weight of 848.93 g/mol, XLogP of 4.86, 35 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[3-[2-[3-[2-[3-(2-hydroxyethoxy)-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutoxy]carbonyloxyethoxy]-3-methylbutyl] methoxymethoxymethoxymethoxymethyl carbonate is sourced from PubChem (CID 130210461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).