1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate

C16H24O8 — CID 122551542

IUPAC1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate
SMILESCC(=O)CC(=O)OCC(COC(=O)CC(C)=O)OC(=O)CC(C)C
InChIInChI=1S/C16H24O8/c1-10(2)5-16(21)24-13(8-22-14(19)6-11(3)17)9-23-15(20)7-12(4)18/h10,13H,5-9H2,1-4H3
InChIKeyPBOAFQXOADOEDH-UHFFFAOYSA-N
MW344.36 g/mol
LogP0.99
Rot. Bonds11

About 1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate

1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate (PubChem CID 122551542) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is 1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate.

Molecular Properties

Compound Name1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate
PubChem CID122551542
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate
SMILESCC(=O)CC(=O)OCC(COC(=O)CC(C)=O)OC(=O)CC(C)C
InChIInChI=1S/C16H24O8/c1-10(2)5-16(21)24-13(8-22-14(19)6-11(3)17)9-23-15(20)7-12(4)18/h10,13H,5-9H2,1-4H3
InChIKeyPBOAFQXOADOEDH-UHFFFAOYSA-N
XLogP0.99
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[3-[2,3-bis[3-(3-oxobutanoyloxy)butanoyloxy]propoxy]-2-[3-(3-oxobutanoyloxy)butanoyloxy]propyl] 3-(3-oxobutanoyloxy)butanoate
CID 176786561
[3-[2,3-bis(3-oxobutanoyloxy)propoxy]-2-hydroxypropyl] 3-oxobutanoate
CID 166042043
[2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate
CID 22505843
[2-dodecanoyloxy-3-(3-methylbutanoyloxy)propyl] tetradecanoate
CID 14608517
[1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 3-methylbutanoate
CID 85194769
2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate
CID 18724217
2,2-dimethoxyethyl 3-oxobutanoate
CID 158140754
bis(3-methylbutanoyloxy)methyl 3-methylbutanoate
CID 167684168
(2,3-dihydroxy-4-methylpent-3-enyl) 3-oxobutanoate
CID 118077612
(2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid
CID 14218610
1-O-(1-chloroethyl) 5-O-(1,3-diacetyloxypropan-2-yl) 3-methylpentanedioate
CID 163924122
[(2S)-3-[2,3-bis(4-oxopentanoyloxy)propoxy]-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate
CID 89340517

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate?
The IUPAC name of 1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate (CID 122551542) is 1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate.
What is the SMILES notation for 1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate?
The canonical SMILES for 1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate is CC(=O)CC(=O)OCC(COC(=O)CC(C)=O)OC(=O)CC(C)C.
What is the InChIKey of 1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate?
The InChIKey is PBOAFQXOADOEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O8/c1-10(2)5-16(21)24-13(8-22-14(19)6-11(3)17)9-23-15(20)7-12(4)18/h10,13H,5-9H2,1-4H3.
What are the key properties of 1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate?
1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate has a molecular weight of 344.36 g/mol, XLogP of 0.99, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate is sourced from PubChem (CID 122551542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).