butyl 4-hydroxy-5-methyl-2-oxohepta-3,5-dienoate

C12H18O4 — CID 3020581

IUPACbutyl 4-hydroxy-5-methyl-2-oxohepta-3,5-dienoate
SMILESCC=C(C)C(O)=CC(=O)C(=O)OCCCC
InChIInChI=1S/C12H18O4/c1-4-6-7-16-12(15)11(14)8-10(13)9(3)5-2/h5,8,13H,4,6-7H2,1-3H3
InChIKeyYSXMRHFZGXXVST-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.31
Rot. Bonds6

About butyl 4-hydroxy-5-methyl-2-oxohepta-3,5-dienoate

butyl 4-hydroxy-5-methyl-2-oxohepta-3,5-dienoate (PubChem CID 3020581) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is butyl 4-hydroxy-5-methyl-2-oxohepta-3,5-dienoate.

Molecular Properties

Compound Namebutyl 4-hydroxy-5-methyl-2-oxohepta-3,5-dienoate
PubChem CID3020581
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namebutyl 4-hydroxy-5-methyl-2-oxohepta-3,5-dienoate
SMILESCC=C(C)C(O)=CC(=O)C(=O)OCCCC
InChIInChI=1S/C12H18O4/c1-4-6-7-16-12(15)11(14)8-10(13)9(3)5-2/h5,8,13H,4,6-7H2,1-3H3
InChIKeyYSXMRHFZGXXVST-UHFFFAOYSA-N
XLogP2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-hydroxy-5-methyl-2-oxohepta-3,5-dienoate?
The IUPAC name of butyl 4-hydroxy-5-methyl-2-oxohepta-3,5-dienoate (CID 3020581) is butyl 4-hydroxy-5-methyl-2-oxohepta-3,5-dienoate.
What is the SMILES notation for butyl 4-hydroxy-5-methyl-2-oxohepta-3,5-dienoate?
The canonical SMILES for butyl 4-hydroxy-5-methyl-2-oxohepta-3,5-dienoate is CC=C(C)C(O)=CC(=O)C(=O)OCCCC.
What is the InChIKey of butyl 4-hydroxy-5-methyl-2-oxohepta-3,5-dienoate?
The InChIKey is YSXMRHFZGXXVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-6-7-16-12(15)11(14)8-10(13)9(3)5-2/h5,8,13H,4,6-7H2,1-3H3.
What are the key properties of butyl 4-hydroxy-5-methyl-2-oxohepta-3,5-dienoate?
butyl 4-hydroxy-5-methyl-2-oxohepta-3,5-dienoate has a molecular weight of 226.27 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-hydroxy-5-methyl-2-oxohepta-3,5-dienoate is sourced from PubChem (CID 3020581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).