dimethyl 2-(5-methyl-3-oxohex-4-enyl)propanedioate

C12H18O5 — CID 12720642

IUPACdimethyl 2-(5-methyl-3-oxohex-4-enyl)propanedioate
SMILESCOC(=O)C(CCC(=O)C=C(C)C)C(=O)OC
InChIInChI=1S/C12H18O5/c1-8(2)7-9(13)5-6-10(11(14)16-3)12(15)17-4/h7,10H,5-6H2,1-4H3
InChIKeyPBXJTYDFHNULJM-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.26
Rot. Bonds6

About dimethyl 2-(5-methyl-3-oxohex-4-enyl)propanedioate

dimethyl 2-(5-methyl-3-oxohex-4-enyl)propanedioate (PubChem CID 12720642) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is dimethyl 2-(5-methyl-3-oxohex-4-enyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(5-methyl-3-oxohex-4-enyl)propanedioate
PubChem CID12720642
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namedimethyl 2-(5-methyl-3-oxohex-4-enyl)propanedioate
SMILESCOC(=O)C(CCC(=O)C=C(C)C)C(=O)OC
InChIInChI=1S/C12H18O5/c1-8(2)7-9(13)5-6-10(11(14)16-3)12(15)17-4/h7,10H,5-6H2,1-4H3
InChIKeyPBXJTYDFHNULJM-UHFFFAOYSA-N
XLogP1.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Cyclohexene-1,3-dicarboxylic acid, 4-methyl-6-oxo-, 1,3-diethyl ester
CID 92001
Diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate
CID 11334681
Methyl 3-oxo-2-[(6-oxocyclohexen-1-yl)methyl]butanoate
CID 15401314
dimethyl 2-[[(1Z)-5,8-dioxocycloocten-1-yl]methyl]propanedioate
CID 12164959
Dimethyl 2-(2-methylidene-3-oxobutyl)propanedioate
CID 12813381
Dimethyl 3-acetylcyclohept-3-ene-1,1-dicarboxylate
CID 42605207
diethyl 2-[(1S)-4-oxocyclopent-2-en-1-yl]propanedioate
CID 44245547
(1S*,5R*)-Methyl 3-acetyl-4-methyl-1,5-bis(3-methylbut-2-en-1-yl)-2-oxocyclohex-3-enecarboxylate
CID 53364440
(1S*,5R*)-Methyl 3-acetyl-1,4-dimethyl-5-(3-methylbut-2-en-1-yl)-2-oxocyclohex-3-enecarboxylate
CID 53364458
dimethyl (E)-4-ethyl-3-oxonon-4-enedioate
CID 56957256
dimethyl 2-[(Z)-non-4-enyl]propanedioate
CID 102409806
methyl (E)-2,4,6-trimethyl-3,5-dioxonon-6-enoate
CID 132487779

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(5-methyl-3-oxohex-4-enyl)propanedioate?
The IUPAC name of dimethyl 2-(5-methyl-3-oxohex-4-enyl)propanedioate (CID 12720642) is dimethyl 2-(5-methyl-3-oxohex-4-enyl)propanedioate.
What is the SMILES notation for dimethyl 2-(5-methyl-3-oxohex-4-enyl)propanedioate?
The canonical SMILES for dimethyl 2-(5-methyl-3-oxohex-4-enyl)propanedioate is COC(=O)C(CCC(=O)C=C(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-(5-methyl-3-oxohex-4-enyl)propanedioate?
The InChIKey is PBXJTYDFHNULJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-8(2)7-9(13)5-6-10(11(14)16-3)12(15)17-4/h7,10H,5-6H2,1-4H3.
What are the key properties of dimethyl 2-(5-methyl-3-oxohex-4-enyl)propanedioate?
dimethyl 2-(5-methyl-3-oxohex-4-enyl)propanedioate has a molecular weight of 242.27 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5-methyl-3-oxohex-4-enyl)propanedioate is sourced from PubChem (CID 12720642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).