3-[4-hydroxy-2,3-bis[3-(2-oxobutanoyloxy)propoxy]butoxy]propyl 2-oxobutanoate

C25H40O13 — CID 57150407

IUPAC3-[4-hydroxy-2,3-bis[3-(2-oxobutanoyloxy)propoxy]butoxy]propyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OCCCOCC(OCCCOC(=O)C(=O)CC)C(CO)OCCCOC(=O)C(=O)CC
InChIInChI=1S/C25H40O13/c1-4-18(27)23(30)36-13-7-10-33-17-22(35-12-9-15-38-25(32)20(29)6-3)21(16-26)34-11-8-14-37-24(31)19(28)5-2/h21-22,26H,4-17H2,1-3H3
InChIKeyZHJMSJNOFSKFHH-UHFFFAOYSA-N
MW548.58 g/mol
LogP0.50
Rot. Bonds24

About 3-[4-hydroxy-2,3-bis[3-(2-oxobutanoyloxy)propoxy]butoxy]propyl 2-oxobutanoate

3-[4-hydroxy-2,3-bis[3-(2-oxobutanoyloxy)propoxy]butoxy]propyl 2-oxobutanoate (PubChem CID 57150407) has the molecular formula C25H40O13 and a molecular weight of 548.58 g/mol. Its IUPAC name is 3-[4-hydroxy-2,3-bis[3-(2-oxobutanoyloxy)propoxy]butoxy]propyl 2-oxobutanoate.

Molecular Properties

Compound Name3-[4-hydroxy-2,3-bis[3-(2-oxobutanoyloxy)propoxy]butoxy]propyl 2-oxobutanoate
PubChem CID57150407
Molecular FormulaC25H40O13
Molecular Weight548.58 g/mol
Exact Mass548.25
IUPAC Name3-[4-hydroxy-2,3-bis[3-(2-oxobutanoyloxy)propoxy]butoxy]propyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OCCCOCC(OCCCOC(=O)C(=O)CC)C(CO)OCCCOC(=O)C(=O)CC
InChIInChI=1S/C25H40O13/c1-4-18(27)23(30)36-13-7-10-33-17-22(35-12-9-15-38-25(32)20(29)6-3)21(16-26)34-11-8-14-37-24(31)19(28)5-2/h21-22,26H,4-17H2,1-3H3
InChIKeyZHJMSJNOFSKFHH-UHFFFAOYSA-N
XLogP0.50
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.58
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-2,3-bis[3-(2-oxobutanoyloxy)propoxy]butoxy]propyl 2-oxobutanoate?
The IUPAC name of 3-[4-hydroxy-2,3-bis[3-(2-oxobutanoyloxy)propoxy]butoxy]propyl 2-oxobutanoate (CID 57150407) is 3-[4-hydroxy-2,3-bis[3-(2-oxobutanoyloxy)propoxy]butoxy]propyl 2-oxobutanoate.
What is the SMILES notation for 3-[4-hydroxy-2,3-bis[3-(2-oxobutanoyloxy)propoxy]butoxy]propyl 2-oxobutanoate?
The canonical SMILES for 3-[4-hydroxy-2,3-bis[3-(2-oxobutanoyloxy)propoxy]butoxy]propyl 2-oxobutanoate is CCC(=O)C(=O)OCCCOCC(OCCCOC(=O)C(=O)CC)C(CO)OCCCOC(=O)C(=O)CC.
What is the InChIKey of 3-[4-hydroxy-2,3-bis[3-(2-oxobutanoyloxy)propoxy]butoxy]propyl 2-oxobutanoate?
The InChIKey is ZHJMSJNOFSKFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O13/c1-4-18(27)23(30)36-13-7-10-33-17-22(35-12-9-15-38-25(32)20(29)6-3)21(16-26)34-11-8-14-37-24(31)19(28)5-2/h21-22,26H,4-17H2,1-3H3.
What are the key properties of 3-[4-hydroxy-2,3-bis[3-(2-oxobutanoyloxy)propoxy]butoxy]propyl 2-oxobutanoate?
3-[4-hydroxy-2,3-bis[3-(2-oxobutanoyloxy)propoxy]butoxy]propyl 2-oxobutanoate has a molecular weight of 548.58 g/mol, XLogP of 0.50, 24 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-2,3-bis[3-(2-oxobutanoyloxy)propoxy]butoxy]propyl 2-oxobutanoate is sourced from PubChem (CID 57150407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).