1-[2,3-bis[1-(2-hydroxypropanoyloxy)ethoxy]hexoxy]ethyl 2-hydroxypropanoate

C21H38O12 — CID 88933491

IUPAC1-[2,3-bis[1-(2-hydroxypropanoyloxy)ethoxy]hexoxy]ethyl 2-hydroxypropanoate
SMILESCCCC(OC(C)OC(=O)C(C)O)C(COC(C)OC(=O)C(C)O)OC(C)OC(=O)C(C)O
InChIInChI=1S/C21H38O12/c1-8-9-17(29-15(6)32-20(26)12(3)23)18(30-16(7)33-21(27)13(4)24)10-28-14(5)31-19(25)11(2)22/h11-18,22-24H,8-10H2,1-7H3
InChIKeyRDCPXYSKFKOIHX-UHFFFAOYSA-N
MW482.52 g/mol
LogP0.38
Rot. Bonds16

About 1-[2,3-bis[1-(2-hydroxypropanoyloxy)ethoxy]hexoxy]ethyl 2-hydroxypropanoate

1-[2,3-bis[1-(2-hydroxypropanoyloxy)ethoxy]hexoxy]ethyl 2-hydroxypropanoate (PubChem CID 88933491) has the molecular formula C21H38O12 and a molecular weight of 482.52 g/mol. Its IUPAC name is 1-[2,3-bis[1-(2-hydroxypropanoyloxy)ethoxy]hexoxy]ethyl 2-hydroxypropanoate.

Molecular Properties

Compound Name1-[2,3-bis[1-(2-hydroxypropanoyloxy)ethoxy]hexoxy]ethyl 2-hydroxypropanoate
PubChem CID88933491
Molecular FormulaC21H38O12
Molecular Weight482.52 g/mol
Exact Mass482.24
IUPAC Name1-[2,3-bis[1-(2-hydroxypropanoyloxy)ethoxy]hexoxy]ethyl 2-hydroxypropanoate
SMILESCCCC(OC(C)OC(=O)C(C)O)C(COC(C)OC(=O)C(C)O)OC(C)OC(=O)C(C)O
InChIInChI=1S/C21H38O12/c1-8-9-17(29-15(6)32-20(26)12(3)23)18(30-16(7)33-21(27)13(4)24)10-28-14(5)31-19(25)11(2)22/h11-18,22-24H,8-10H2,1-7H3
InChIKeyRDCPXYSKFKOIHX-UHFFFAOYSA-N
XLogP0.38
TPSA167.28 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylpropoxy)ethyl carbamate
CID 21498365
[1-(1-ethoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 85434603
decan-2-yl 2-hydroxypropanoate
CID 118918104
ethyl 2-hydroxypropanoate;sulfane
CID 162209332
[2-[(2R)-2-hydroxypropanoyl]oxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl] (2S)-2-hydroxypropanoate
CID 76972802
1-carboxyoxyethyl 2-methylpentanoate
CID 153400834
2-[2-[2-(2-hydroxypropanoyloxy)propoxy]propoxy]propyl 2-hydroxypropanoate
CID 87122386
2-methylpropan-1-ol;propan-2-yl 2-hydroxypropanoate;titanium
CID 177415115
4-hydroxyheptyl 2-hydroxypropanoate
CID 91538962
3-iodoheptan-4-yl carbamate
CID 87824448
1-(2-methylhexoxy)ethyl buta-2,3-dienoate
CID 91107431
[(2R)-1-hydroxypropan-2-yl] (2S)-2-hydroxypropanoate
CID 167060953

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis[1-(2-hydroxypropanoyloxy)ethoxy]hexoxy]ethyl 2-hydroxypropanoate?
The IUPAC name of 1-[2,3-bis[1-(2-hydroxypropanoyloxy)ethoxy]hexoxy]ethyl 2-hydroxypropanoate (CID 88933491) is 1-[2,3-bis[1-(2-hydroxypropanoyloxy)ethoxy]hexoxy]ethyl 2-hydroxypropanoate.
What is the SMILES notation for 1-[2,3-bis[1-(2-hydroxypropanoyloxy)ethoxy]hexoxy]ethyl 2-hydroxypropanoate?
The canonical SMILES for 1-[2,3-bis[1-(2-hydroxypropanoyloxy)ethoxy]hexoxy]ethyl 2-hydroxypropanoate is CCCC(OC(C)OC(=O)C(C)O)C(COC(C)OC(=O)C(C)O)OC(C)OC(=O)C(C)O.
What is the InChIKey of 1-[2,3-bis[1-(2-hydroxypropanoyloxy)ethoxy]hexoxy]ethyl 2-hydroxypropanoate?
The InChIKey is RDCPXYSKFKOIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O12/c1-8-9-17(29-15(6)32-20(26)12(3)23)18(30-16(7)33-21(27)13(4)24)10-28-14(5)31-19(25)11(2)22/h11-18,22-24H,8-10H2,1-7H3.
What are the key properties of 1-[2,3-bis[1-(2-hydroxypropanoyloxy)ethoxy]hexoxy]ethyl 2-hydroxypropanoate?
1-[2,3-bis[1-(2-hydroxypropanoyloxy)ethoxy]hexoxy]ethyl 2-hydroxypropanoate has a molecular weight of 482.52 g/mol, XLogP of 0.38, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis[1-(2-hydroxypropanoyloxy)ethoxy]hexoxy]ethyl 2-hydroxypropanoate is sourced from PubChem (CID 88933491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).