1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate

C10H10O9 — CID 87700479

IUPAC1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate
SMILESCC(=O)OC(=O)CC(=O)OC(=O)CC(=O)OC(C)=O
InChIInChI=1S/C10H10O9/c1-5(11)17-7(13)3-9(15)19-10(16)4-8(14)18-6(2)12/h3-4H2,1-2H3
InChIKeyJNBZSEMYTMXLDD-UHFFFAOYSA-N
MW274.18 g/mol
LogP-0.98
Rot. Bonds4

About 1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate

1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate (PubChem CID 87700479) has the molecular formula C10H10O9 and a molecular weight of 274.18 g/mol. Its IUPAC name is 1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate.

Molecular Properties

Compound Name1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate
PubChem CID87700479
Molecular FormulaC10H10O9
Molecular Weight274.18 g/mol
Exact Mass274.03
IUPAC Name1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate
SMILESCC(=O)OC(=O)CC(=O)OC(=O)CC(=O)OC(C)=O
InChIInChI=1S/C10H10O9/c1-5(11)17-7(13)3-9(15)19-10(16)4-8(14)18-6(2)12/h3-4H2,1-2H3
InChIKeyJNBZSEMYTMXLDD-UHFFFAOYSA-N
XLogP-0.98
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 5-0.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-oxobutanoyl 3-oxobutanoate
CID 18751461
acetyl propanoate;copper
CID 174868474
acetyl propanoate;cobalt
CID 88660334
sodium;diacetyl butanedioate;hydride
CID 173377512
acetyl 2-aminoacetate
CID 13153876
aluminum;acetyl acetate;trichloride
CID 86584360
acetyl acetate;acetyl 3-oxobutanoate;2-oxopropyl acetate
CID 158232955
acetyl acetate;(2-chloroacetyl) 2-chloroacetate
CID 88728166
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
acetyl but-3-ynoate
CID 87155884
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
acetic acid;acetyl 2-aminoacetate
CID 88749105

Frequently Asked Questions

What is the IUPAC name of 1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate?
The IUPAC name of 1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate (CID 87700479) is 1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate.
What is the SMILES notation for 1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate?
The canonical SMILES for 1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate is CC(=O)OC(=O)CC(=O)OC(=O)CC(=O)OC(C)=O.
What is the InChIKey of 1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate?
The InChIKey is JNBZSEMYTMXLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O9/c1-5(11)17-7(13)3-9(15)19-10(16)4-8(14)18-6(2)12/h3-4H2,1-2H3.
What are the key properties of 1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate?
1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate has a molecular weight of 274.18 g/mol, XLogP of -0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate is sourced from PubChem (CID 87700479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).