bis(2-ethyl-3-oxobutanoic acid);(Z)-4-hydroxypent-3-en-2-one

C17H28O8 — CID 87174880

IUPACbis(2-ethyl-3-oxobutanoic acid);(Z)-4-hydroxypent-3-en-2-one
SMILESCC(=O)/C=C(/C)O.CCC(C(C)=O)C(=O)O.CCC(C(C)=O)C(=O)O
InChIInChI=1S/2C6H10O3.C5H8O2/c2*1-3-5(4(2)7)6(8)9;1-4(6)3-5(2)7/h2*5H,3H2,1-2H3,(H,8,9);3,6H,1-2H3/b;;4-3-
InChIKeyUXSKRDSRYXDDHL-PWIAZYAQSA-N
MW360.40 g/mol
LogP2.41
Rot. Bonds7

About bis(2-ethyl-3-oxobutanoic acid);(Z)-4-hydroxypent-3-en-2-one

bis(2-ethyl-3-oxobutanoic acid);(Z)-4-hydroxypent-3-en-2-one (PubChem CID 87174880) has the molecular formula C17H28O8 and a molecular weight of 360.40 g/mol. Its IUPAC name is bis(2-ethyl-3-oxobutanoic acid);(Z)-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Namebis(2-ethyl-3-oxobutanoic acid);(Z)-4-hydroxypent-3-en-2-one
PubChem CID87174880
Molecular FormulaC17H28O8
Molecular Weight360.40 g/mol
Exact Mass360.18
IUPAC Namebis(2-ethyl-3-oxobutanoic acid);(Z)-4-hydroxypent-3-en-2-one
SMILESCC(=O)/C=C(/C)O.CCC(C(C)=O)C(=O)O.CCC(C(C)=O)C(=O)O
InChIInChI=1S/2C6H10O3.C5H8O2/c2*1-3-5(4(2)7)6(8)9;1-4(6)3-5(2)7/h2*5H,3H2,1-2H3,(H,8,9);3,6H,1-2H3/b;;4-3-
InChIKeyUXSKRDSRYXDDHL-PWIAZYAQSA-N
XLogP2.41
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethyl-3-oxobutanoic acid);(Z)-4-hydroxypent-3-en-2-one?
The IUPAC name of bis(2-ethyl-3-oxobutanoic acid);(Z)-4-hydroxypent-3-en-2-one (CID 87174880) is bis(2-ethyl-3-oxobutanoic acid);(Z)-4-hydroxypent-3-en-2-one.
What is the SMILES notation for bis(2-ethyl-3-oxobutanoic acid);(Z)-4-hydroxypent-3-en-2-one?
The canonical SMILES for bis(2-ethyl-3-oxobutanoic acid);(Z)-4-hydroxypent-3-en-2-one is CC(=O)/C=C(/C)O.CCC(C(C)=O)C(=O)O.CCC(C(C)=O)C(=O)O.
What is the InChIKey of bis(2-ethyl-3-oxobutanoic acid);(Z)-4-hydroxypent-3-en-2-one?
The InChIKey is UXSKRDSRYXDDHL-PWIAZYAQSA-N. The full InChI is InChI=1S/2C6H10O3.C5H8O2/c2*1-3-5(4(2)7)6(8)9;1-4(6)3-5(2)7/h2*5H,3H2,1-2H3,(H,8,9);3,6H,1-2H3/b;;4-3-.
What are the key properties of bis(2-ethyl-3-oxobutanoic acid);(Z)-4-hydroxypent-3-en-2-one?
bis(2-ethyl-3-oxobutanoic acid);(Z)-4-hydroxypent-3-en-2-one has a molecular weight of 360.40 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethyl-3-oxobutanoic acid);(Z)-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 87174880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).