2,3-bis(1-oxo-1-propan-2-yloxypropan-2-yl)but-2-enedioic acid

C16H24O8 — CID 91377482

IUPAC2,3-bis(1-oxo-1-propan-2-yloxypropan-2-yl)but-2-enedioic acid
SMILESCC(C)OC(=O)C(C)C(C(=O)O)=C(C(=O)O)C(C)C(=O)OC(C)C
InChIInChI=1S/C16H24O8/c1-7(2)23-15(21)9(5)11(13(17)18)12(14(19)20)10(6)16(22)24-8(3)4/h7-10H,1-6H3,(H,17,18)(H,19,20)
InChIKeyKEZSMLZTEIDQMS-UHFFFAOYSA-N
MW344.36 g/mol
LogP1.63
Rot. Bonds8

About 2,3-bis(1-oxo-1-propan-2-yloxypropan-2-yl)but-2-enedioic acid

2,3-bis(1-oxo-1-propan-2-yloxypropan-2-yl)but-2-enedioic acid (PubChem CID 91377482) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is 2,3-bis(1-oxo-1-propan-2-yloxypropan-2-yl)but-2-enedioic acid.

Molecular Properties

Compound Name2,3-bis(1-oxo-1-propan-2-yloxypropan-2-yl)but-2-enedioic acid
PubChem CID91377482
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name2,3-bis(1-oxo-1-propan-2-yloxypropan-2-yl)but-2-enedioic acid
SMILESCC(C)OC(=O)C(C)C(C(=O)O)=C(C(=O)O)C(C)C(=O)OC(C)C
InChIInChI=1S/C16H24O8/c1-7(2)23-15(21)9(5)11(13(17)18)12(14(19)20)10(6)16(22)24-8(3)4/h7-10H,1-6H3,(H,17,18)(H,19,20)
InChIKeyKEZSMLZTEIDQMS-UHFFFAOYSA-N
XLogP1.63
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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propan-2-yl (2S)-2-aminopropanoate
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propan-2-yl 2-aminopropanoate
CID 11804791
propan-2-amine;propan-2-yl hydrogen carbonate
CID 173023636
propan-2-yl 2,3-diaminopropanoate
CID 141295176
hydron;propan-2-yl (2S)-2-aminopropanoate;chloride
CID 173116569
propan-2-yl (2S)-2-hydroxy-3-methylbutanoate
CID 87171690
propan-2-yl (2S,3S)-2-amino-3-hydroxybutanoate
CID 93251792
propan-2-yl (2R)-3-amino-2-methylbutanoate
CID 154999103
propan-2-yl 2-chloro-2-hydroxyacetate
CID 174315880
(Z)-2,3-bis(1-hydroxyethyl)but-2-enedioic acid
CID 23312433

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(1-oxo-1-propan-2-yloxypropan-2-yl)but-2-enedioic acid?
The IUPAC name of 2,3-bis(1-oxo-1-propan-2-yloxypropan-2-yl)but-2-enedioic acid (CID 91377482) is 2,3-bis(1-oxo-1-propan-2-yloxypropan-2-yl)but-2-enedioic acid.
What is the SMILES notation for 2,3-bis(1-oxo-1-propan-2-yloxypropan-2-yl)but-2-enedioic acid?
The canonical SMILES for 2,3-bis(1-oxo-1-propan-2-yloxypropan-2-yl)but-2-enedioic acid is CC(C)OC(=O)C(C)C(C(=O)O)=C(C(=O)O)C(C)C(=O)OC(C)C.
What is the InChIKey of 2,3-bis(1-oxo-1-propan-2-yloxypropan-2-yl)but-2-enedioic acid?
The InChIKey is KEZSMLZTEIDQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O8/c1-7(2)23-15(21)9(5)11(13(17)18)12(14(19)20)10(6)16(22)24-8(3)4/h7-10H,1-6H3,(H,17,18)(H,19,20).
What are the key properties of 2,3-bis(1-oxo-1-propan-2-yloxypropan-2-yl)but-2-enedioic acid?
2,3-bis(1-oxo-1-propan-2-yloxypropan-2-yl)but-2-enedioic acid has a molecular weight of 344.36 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1-oxo-1-propan-2-yloxypropan-2-yl)but-2-enedioic acid is sourced from PubChem (CID 91377482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).