[2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate

C28H42O13 — CID 154943777

IUPAC[2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate
SMILESCCC(COCC(CC)(COC(=O)CC(C)=O)COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)CC(C)=O
InChIInChI=1S/C28H42O13/c1-7-27(15-38-23(33)9-19(3)29,16-39-24(34)10-20(4)30)13-37-14-28(8-2,17-40-25(35)11-21(5)31)18-41-26(36)12-22(6)32/h7-18H2,1-6H3
InChIKeyQBUHHBZXKBKFFU-UHFFFAOYSA-N
MW586.63 g/mol
LogP1.88
Rot. Bonds22

About [2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate

[2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate (PubChem CID 154943777) has the molecular formula C28H42O13 and a molecular weight of 586.63 g/mol. Its IUPAC name is [2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate.

Molecular Properties

Compound Name[2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate
PubChem CID154943777
Molecular FormulaC28H42O13
Molecular Weight586.63 g/mol
Exact Mass586.26
IUPAC Name[2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate
SMILESCCC(COCC(CC)(COC(=O)CC(C)=O)COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)CC(C)=O
InChIInChI=1S/C28H42O13/c1-7-27(15-38-23(33)9-19(3)29,16-39-24(34)10-20(4)30)13-37-14-28(8-2,17-40-25(35)11-21(5)31)18-41-26(36)12-22(6)32/h7-18H2,1-6H3
InChIKeyQBUHHBZXKBKFFU-UHFFFAOYSA-N
XLogP1.88
TPSA182.71 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxyethoxymethyl)-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate
CID 162501245
[2-[2-(2-methoxyethoxy)ethoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate
CID 162501249
2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2,2-bis(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate
CID 158696006
[2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate
CID 155594041
2,2-bis(3-oxobutanoyloxymethyl)butyl 3-oxobutanoate;[2-methyl-3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;2-[2-[2-(3-oxobutanoyloxy)ethoxy]ethoxy]ethyl 3-oxobutanoate;2-[2-(3-oxobutanoyloxy)ethoxy]ethyl 3-oxobutanoate;2-(3-oxobutanoyloxy)ethyl 3-oxobutanoate;[3-(3-oxobutanoyloxy)-2-(3-oxobutanoyloxymethyl)propyl] 3-oxobutanoate;1-[2-(3-oxobutanoyloxy)propoxy]propan-2-yl 3-oxobutanoate
CID 158242183
cobalt;ethyl 3-oxobutanoate
CID 87182205
Tris(ethylacetoacetato)aluminium
CID 6333145
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
bis(ethyl 3-oxobutanoate);methane
CID 161351489
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
silver ethyl 3-oxobutanoate
CID 158624543
2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate
CID 59137176

Frequently Asked Questions

What is the IUPAC name of [2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate?
The IUPAC name of [2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate (CID 154943777) is [2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate.
What is the SMILES notation for [2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate?
The canonical SMILES for [2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate is CCC(COCC(CC)(COC(=O)CC(C)=O)COC(=O)CC(C)=O)(COC(=O)CC(C)=O)COC(=O)CC(C)=O.
What is the InChIKey of [2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate?
The InChIKey is QBUHHBZXKBKFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O13/c1-7-27(15-38-23(33)9-19(3)29,16-39-24(34)10-20(4)30)13-37-14-28(8-2,17-40-25(35)11-21(5)31)18-41-26(36)12-22(6)32/h7-18H2,1-6H3.
What are the key properties of [2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate?
[2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate has a molecular weight of 586.63 g/mol, XLogP of 1.88, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate is sourced from PubChem (CID 154943777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).