propyl 5-methyl-4-oxohexa-2,5-dienoate

C10H14O3 — CID 175550756

IUPACpropyl 5-methyl-4-oxohexa-2,5-dienoate
SMILESC=C(C)C(=O)C=CC(=O)OCCC
InChIInChI=1S/C10H14O3/c1-4-7-13-10(12)6-5-9(11)8(2)3/h5-6H,2,4,7H2,1,3H3
InChIKeyJDICWMHHLMBBBM-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.64
Rot. Bonds5

About propyl 5-methyl-4-oxohexa-2,5-dienoate

propyl 5-methyl-4-oxohexa-2,5-dienoate (PubChem CID 175550756) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is propyl 5-methyl-4-oxohexa-2,5-dienoate.

Molecular Properties

Compound Namepropyl 5-methyl-4-oxohexa-2,5-dienoate
PubChem CID175550756
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namepropyl 5-methyl-4-oxohexa-2,5-dienoate
SMILESC=C(C)C(=O)C=CC(=O)OCCC
InChIInChI=1S/C10H14O3/c1-4-7-13-10(12)6-5-9(11)8(2)3/h5-6H,2,4,7H2,1,3H3
InChIKeyJDICWMHHLMBBBM-UHFFFAOYSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propyl 5-methyl-4-oxohexa-2,5-dienoate?
The IUPAC name of propyl 5-methyl-4-oxohexa-2,5-dienoate (CID 175550756) is propyl 5-methyl-4-oxohexa-2,5-dienoate.
What is the SMILES notation for propyl 5-methyl-4-oxohexa-2,5-dienoate?
The canonical SMILES for propyl 5-methyl-4-oxohexa-2,5-dienoate is C=C(C)C(=O)C=CC(=O)OCCC.
What is the InChIKey of propyl 5-methyl-4-oxohexa-2,5-dienoate?
The InChIKey is JDICWMHHLMBBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-7-13-10(12)6-5-9(11)8(2)3/h5-6H,2,4,7H2,1,3H3.
What are the key properties of propyl 5-methyl-4-oxohexa-2,5-dienoate?
propyl 5-methyl-4-oxohexa-2,5-dienoate has a molecular weight of 182.22 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-methyl-4-oxohexa-2,5-dienoate is sourced from PubChem (CID 175550756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).