[1-[2-[2-[1-(6-hydroxyhexanoyloxy)-1-oxopropan-2-yl]oxyethoxy]ethoxy]-1-oxopropan-2-yl] 6-hydroxyhexanoate

C22H38O11 — CID 59254003

IUPAC[1-[2-[2-[1-(6-hydroxyhexanoyloxy)-1-oxopropan-2-yl]oxyethoxy]ethoxy]-1-oxopropan-2-yl] 6-hydroxyhexanoate
SMILESCC(OCCOCCOC(=O)C(C)OC(=O)CCCCCO)C(=O)OC(=O)CCCCCO
InChIInChI=1S/C22H38O11/c1-17(22(28)33-20(26)10-6-4-8-12-24)30-15-13-29-14-16-31-21(27)18(2)32-19(25)9-5-3-7-11-23/h17-18,23-24H,3-16H2,1-2H3
InChIKeyBJMWPEVYLQVBIA-UHFFFAOYSA-N
MW478.54 g/mol
LogP1.06
Rot. Bonds20

About [1-[2-[2-[1-(6-hydroxyhexanoyloxy)-1-oxopropan-2-yl]oxyethoxy]ethoxy]-1-oxopropan-2-yl] 6-hydroxyhexanoate

[1-[2-[2-[1-(6-hydroxyhexanoyloxy)-1-oxopropan-2-yl]oxyethoxy]ethoxy]-1-oxopropan-2-yl] 6-hydroxyhexanoate (PubChem CID 59254003) has the molecular formula C22H38O11 and a molecular weight of 478.54 g/mol. Its IUPAC name is [1-[2-[2-[1-(6-hydroxyhexanoyloxy)-1-oxopropan-2-yl]oxyethoxy]ethoxy]-1-oxopropan-2-yl] 6-hydroxyhexanoate.

Molecular Properties

Compound Name[1-[2-[2-[1-(6-hydroxyhexanoyloxy)-1-oxopropan-2-yl]oxyethoxy]ethoxy]-1-oxopropan-2-yl] 6-hydroxyhexanoate
PubChem CID59254003
Molecular FormulaC22H38O11
Molecular Weight478.54 g/mol
Exact Mass478.24
IUPAC Name[1-[2-[2-[1-(6-hydroxyhexanoyloxy)-1-oxopropan-2-yl]oxyethoxy]ethoxy]-1-oxopropan-2-yl] 6-hydroxyhexanoate
SMILESCC(OCCOCCOC(=O)C(C)OC(=O)CCCCCO)C(=O)OC(=O)CCCCCO
InChIInChI=1S/C22H38O11/c1-17(22(28)33-20(26)10-6-4-8-12-24)30-15-13-29-14-16-31-21(27)18(2)32-19(25)9-5-3-7-11-23/h17-18,23-24H,3-16H2,1-2H3
InChIKeyBJMWPEVYLQVBIA-UHFFFAOYSA-N
XLogP1.06
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate
CID 162489298
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
bis[2-(2-propan-2-yloxyethoxy)ethyl] hexanedioate
CID 122472522
[1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide
CID 138401878
1-hydroxypropan-2-yl 6-hydroxyhexanoate
CID 58519851
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
5-O-[1-[2-(2-hydroxyethoxy)-2-oxoethoxy]-1-oxopropan-2-yl] 1-O-(2-hydroxyethyl) pentanedioate
CID 58807583
2-(2-hydroxypropanoyloxy)propanoyl octanoate
CID 54223275
bis[1-(2-hexoxyethoxy)ethyl] hexanedioate
CID 87924919
2-(3,3-dimethylbutoxy)ethyl 2-(2-hydroxyacetyl)oxypropanoate
CID 176777367
2-methoxyethyl 18-hydroxyoctadecanoate
CID 54055898
dodecan-1-ol;propan-2-yl tetradecanoate
CID 88656625

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-[1-(6-hydroxyhexanoyloxy)-1-oxopropan-2-yl]oxyethoxy]ethoxy]-1-oxopropan-2-yl] 6-hydroxyhexanoate?
The IUPAC name of [1-[2-[2-[1-(6-hydroxyhexanoyloxy)-1-oxopropan-2-yl]oxyethoxy]ethoxy]-1-oxopropan-2-yl] 6-hydroxyhexanoate (CID 59254003) is [1-[2-[2-[1-(6-hydroxyhexanoyloxy)-1-oxopropan-2-yl]oxyethoxy]ethoxy]-1-oxopropan-2-yl] 6-hydroxyhexanoate.
What is the SMILES notation for [1-[2-[2-[1-(6-hydroxyhexanoyloxy)-1-oxopropan-2-yl]oxyethoxy]ethoxy]-1-oxopropan-2-yl] 6-hydroxyhexanoate?
The canonical SMILES for [1-[2-[2-[1-(6-hydroxyhexanoyloxy)-1-oxopropan-2-yl]oxyethoxy]ethoxy]-1-oxopropan-2-yl] 6-hydroxyhexanoate is CC(OCCOCCOC(=O)C(C)OC(=O)CCCCCO)C(=O)OC(=O)CCCCCO.
What is the InChIKey of [1-[2-[2-[1-(6-hydroxyhexanoyloxy)-1-oxopropan-2-yl]oxyethoxy]ethoxy]-1-oxopropan-2-yl] 6-hydroxyhexanoate?
The InChIKey is BJMWPEVYLQVBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O11/c1-17(22(28)33-20(26)10-6-4-8-12-24)30-15-13-29-14-16-31-21(27)18(2)32-19(25)9-5-3-7-11-23/h17-18,23-24H,3-16H2,1-2H3.
What are the key properties of [1-[2-[2-[1-(6-hydroxyhexanoyloxy)-1-oxopropan-2-yl]oxyethoxy]ethoxy]-1-oxopropan-2-yl] 6-hydroxyhexanoate?
[1-[2-[2-[1-(6-hydroxyhexanoyloxy)-1-oxopropan-2-yl]oxyethoxy]ethoxy]-1-oxopropan-2-yl] 6-hydroxyhexanoate has a molecular weight of 478.54 g/mol, XLogP of 1.06, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-[1-(6-hydroxyhexanoyloxy)-1-oxopropan-2-yl]oxyethoxy]ethoxy]-1-oxopropan-2-yl] 6-hydroxyhexanoate is sourced from PubChem (CID 59254003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).