(3-hydroxy-4-oxo-1-prop-2-enoxyhex-5-en-3-yl) 3-oxobutanoate

C13H18O6 — CID 88772107

IUPAC(3-hydroxy-4-oxo-1-prop-2-enoxyhex-5-en-3-yl) 3-oxobutanoate
SMILESC=CCOCCC(O)(OC(=O)CC(C)=O)C(=O)C=C
InChIInChI=1S/C13H18O6/c1-4-7-18-8-6-13(17,11(15)5-2)19-12(16)9-10(3)14/h4-5,17H,1-2,6-9H2,3H3
InChIKeyHCXBJDZEMABMCN-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.55
Rot. Bonds10

About (3-hydroxy-4-oxo-1-prop-2-enoxyhex-5-en-3-yl) 3-oxobutanoate

(3-hydroxy-4-oxo-1-prop-2-enoxyhex-5-en-3-yl) 3-oxobutanoate (PubChem CID 88772107) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is (3-hydroxy-4-oxo-1-prop-2-enoxyhex-5-en-3-yl) 3-oxobutanoate.

Molecular Properties

Compound Name(3-hydroxy-4-oxo-1-prop-2-enoxyhex-5-en-3-yl) 3-oxobutanoate
PubChem CID88772107
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name(3-hydroxy-4-oxo-1-prop-2-enoxyhex-5-en-3-yl) 3-oxobutanoate
SMILESC=CCOCCC(O)(OC(=O)CC(C)=O)C(=O)C=C
InChIInChI=1S/C13H18O6/c1-4-7-18-8-6-13(17,11(15)5-2)19-12(16)9-10(3)14/h4-5,17H,1-2,6-9H2,3H3
InChIKeyHCXBJDZEMABMCN-UHFFFAOYSA-N
XLogP0.55
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-oxo-1-prop-2-enoxyhex-5-en-3-yl) 3-oxobutanoate?
The IUPAC name of (3-hydroxy-4-oxo-1-prop-2-enoxyhex-5-en-3-yl) 3-oxobutanoate (CID 88772107) is (3-hydroxy-4-oxo-1-prop-2-enoxyhex-5-en-3-yl) 3-oxobutanoate.
What is the SMILES notation for (3-hydroxy-4-oxo-1-prop-2-enoxyhex-5-en-3-yl) 3-oxobutanoate?
The canonical SMILES for (3-hydroxy-4-oxo-1-prop-2-enoxyhex-5-en-3-yl) 3-oxobutanoate is C=CCOCCC(O)(OC(=O)CC(C)=O)C(=O)C=C.
What is the InChIKey of (3-hydroxy-4-oxo-1-prop-2-enoxyhex-5-en-3-yl) 3-oxobutanoate?
The InChIKey is HCXBJDZEMABMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-4-7-18-8-6-13(17,11(15)5-2)19-12(16)9-10(3)14/h4-5,17H,1-2,6-9H2,3H3.
What are the key properties of (3-hydroxy-4-oxo-1-prop-2-enoxyhex-5-en-3-yl) 3-oxobutanoate?
(3-hydroxy-4-oxo-1-prop-2-enoxyhex-5-en-3-yl) 3-oxobutanoate has a molecular weight of 270.28 g/mol, XLogP of 0.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-oxo-1-prop-2-enoxyhex-5-en-3-yl) 3-oxobutanoate is sourced from PubChem (CID 88772107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).