2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate

C18H26O12 — CID 54148671

IUPAC2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate
SMILESCC(O)C(=O)OC(C)C(=O)CC(=O)OCCOC(=O)CC(=O)C(C)OC(=O)C(C)O
InChIInChI=1S/C18H26O12/c1-9(19)17(25)29-11(3)13(21)7-15(23)27-5-6-28-16(24)8-14(22)12(4)30-18(26)10(2)20/h9-12,19-20H,5-8H2,1-4H3
InChIKeyOGENOYWAKIZYRS-UHFFFAOYSA-N
MW434.39 g/mol
LogP-1.38
Rot. Bonds13

About 2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate

2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate (PubChem CID 54148671) has the molecular formula C18H26O12 and a molecular weight of 434.39 g/mol. Its IUPAC name is 2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate.

Molecular Properties

Compound Name2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate
PubChem CID54148671
Molecular FormulaC18H26O12
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Name2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate
SMILESCC(O)C(=O)OC(C)C(=O)CC(=O)OCCOC(=O)CC(=O)C(C)OC(=O)C(C)O
InChIInChI=1S/C18H26O12/c1-9(19)17(25)29-11(3)13(21)7-15(23)27-5-6-28-16(24)8-14(22)12(4)30-18(26)10(2)20/h9-12,19-20H,5-8H2,1-4H3
InChIKeyOGENOYWAKIZYRS-UHFFFAOYSA-N
XLogP-1.38
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.39
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate?
The IUPAC name of 2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate (CID 54148671) is 2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate.
What is the SMILES notation for 2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate?
The canonical SMILES for 2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate is CC(O)C(=O)OC(C)C(=O)CC(=O)OCCOC(=O)CC(=O)C(C)OC(=O)C(C)O.
What is the InChIKey of 2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate?
The InChIKey is OGENOYWAKIZYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O12/c1-9(19)17(25)29-11(3)13(21)7-15(23)27-5-6-28-16(24)8-14(22)12(4)30-18(26)10(2)20/h9-12,19-20H,5-8H2,1-4H3.
What are the key properties of 2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate?
2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate has a molecular weight of 434.39 g/mol, XLogP of -1.38, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxypropanoyloxy)-3-oxopentanoyl]oxyethyl 4-(2-hydroxypropanoyloxy)-3-oxopentanoate is sourced from PubChem (CID 54148671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).