[2-[2-[2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyacetyl]oxyethoxy]-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate

C22H30O16 — CID 54432645

IUPAC[2-[2-[2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyacetyl]oxyethoxy]-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate
SMILESCC(O)C(=O)OC(C)C(=O)CC(=O)OCC(=O)OCCOC(=O)COC(=O)CC(=O)C(C)OC(=O)C(C)O
InChIInChI=1S/C22H30O16/c1-11(23)21(31)37-13(3)15(25)7-17(27)35-9-19(29)33-5-6-34-20(30)10-36-18(28)8-16(26)14(4)38-22(32)12(2)24/h11-14,23-24H,5-10H2,1-4H3
InChIKeyWIOVOTMBBNUGQP-UHFFFAOYSA-N
MW550.47 g/mol
LogP-2.30
Rot. Bonds17

About [2-[2-[2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyacetyl]oxyethoxy]-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate

[2-[2-[2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyacetyl]oxyethoxy]-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate (PubChem CID 54432645) has the molecular formula C22H30O16 and a molecular weight of 550.47 g/mol. Its IUPAC name is [2-[2-[2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyacetyl]oxyethoxy]-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate.

Molecular Properties

Compound Name[2-[2-[2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyacetyl]oxyethoxy]-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate
PubChem CID54432645
Molecular FormulaC22H30O16
Molecular Weight550.47 g/mol
Exact Mass550.15
IUPAC Name[2-[2-[2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyacetyl]oxyethoxy]-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate
SMILESCC(O)C(=O)OC(C)C(=O)CC(=O)OCC(=O)OCCOC(=O)COC(=O)CC(=O)C(C)OC(=O)C(C)O
InChIInChI=1S/C22H30O16/c1-11(23)21(31)37-13(3)15(25)7-17(27)35-9-19(29)33-5-6-34-20(30)10-36-18(28)8-16(26)14(4)38-22(32)12(2)24/h11-14,23-24H,5-10H2,1-4H3
InChIKeyWIOVOTMBBNUGQP-UHFFFAOYSA-N
XLogP-2.30
TPSA232.40 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 5-2.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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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Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyacetyl]oxyethoxy]-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate?
The IUPAC name of [2-[2-[2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyacetyl]oxyethoxy]-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate (CID 54432645) is [2-[2-[2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyacetyl]oxyethoxy]-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate.
What is the SMILES notation for [2-[2-[2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyacetyl]oxyethoxy]-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate?
The canonical SMILES for [2-[2-[2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyacetyl]oxyethoxy]-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate is CC(O)C(=O)OC(C)C(=O)CC(=O)OCC(=O)OCCOC(=O)COC(=O)CC(=O)C(C)OC(=O)C(C)O.
What is the InChIKey of [2-[2-[2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyacetyl]oxyethoxy]-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate?
The InChIKey is WIOVOTMBBNUGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O16/c1-11(23)21(31)37-13(3)15(25)7-17(27)35-9-19(29)33-5-6-34-20(30)10-36-18(28)8-16(26)14(4)38-22(32)12(2)24/h11-14,23-24H,5-10H2,1-4H3.
What are the key properties of [2-[2-[2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyacetyl]oxyethoxy]-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate?
[2-[2-[2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyacetyl]oxyethoxy]-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate has a molecular weight of 550.47 g/mol, XLogP of -2.30, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyacetyl]oxyethoxy]-2-oxoethyl] 4-(2-hydroxypropanoyloxy)-3-oxopentanoate is sourced from PubChem (CID 54432645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).