propyl 2-(methoxymethylidene)-4-methyl-3-oxopentanoate

C11H18O4 — CID 54564336

IUPACpropyl 2-(methoxymethylidene)-4-methyl-3-oxopentanoate
SMILESCCCOC(=O)C(=COC)C(=O)C(C)C
InChIInChI=1S/C11H18O4/c1-5-6-15-11(13)9(7-14-4)10(12)8(2)3/h7-8H,5-6H2,1-4H3
InChIKeyZSTNWIOSKZFISK-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.70
Rot. Bonds6

About propyl 2-(methoxymethylidene)-4-methyl-3-oxopentanoate

propyl 2-(methoxymethylidene)-4-methyl-3-oxopentanoate (PubChem CID 54564336) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is propyl 2-(methoxymethylidene)-4-methyl-3-oxopentanoate.

Molecular Properties

Compound Namepropyl 2-(methoxymethylidene)-4-methyl-3-oxopentanoate
PubChem CID54564336
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namepropyl 2-(methoxymethylidene)-4-methyl-3-oxopentanoate
SMILESCCCOC(=O)C(=COC)C(=O)C(C)C
InChIInChI=1S/C11H18O4/c1-5-6-15-11(13)9(7-14-4)10(12)8(2)3/h7-8H,5-6H2,1-4H3
InChIKeyZSTNWIOSKZFISK-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate
CID 163212946
diethyl 2-(methoxymethylidene)propanedioate
CID 3016162
propyl (E)-3-methoxy-2-(propoxymethyl)prop-2-enoate
CID 121222895
dipropyl 2-(2,2-difluoroethylidene)propanedioate
CID 138677003
propyl 2-(chloromethylidene)-3-methylbutanoate
CID 173321459
propyl 3-amino-2-oxopentanoate
CID 141214202
1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate
CID 54225091
dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate
CID 123952538
propyl 4-amino-2-methylpent-2-enoate
CID 173339937
dipropyl 2-(2-methylpropyl)-3-propan-2-ylbut-2-enedioate
CID 123645482
hexyl 2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoate
CID 141184903
1-O-ethyl 2-O-propyl oxalate
CID 6420312

Frequently Asked Questions

What is the IUPAC name of propyl 2-(methoxymethylidene)-4-methyl-3-oxopentanoate?
The IUPAC name of propyl 2-(methoxymethylidene)-4-methyl-3-oxopentanoate (CID 54564336) is propyl 2-(methoxymethylidene)-4-methyl-3-oxopentanoate.
What is the SMILES notation for propyl 2-(methoxymethylidene)-4-methyl-3-oxopentanoate?
The canonical SMILES for propyl 2-(methoxymethylidene)-4-methyl-3-oxopentanoate is CCCOC(=O)C(=COC)C(=O)C(C)C.
What is the InChIKey of propyl 2-(methoxymethylidene)-4-methyl-3-oxopentanoate?
The InChIKey is ZSTNWIOSKZFISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-6-15-11(13)9(7-14-4)10(12)8(2)3/h7-8H,5-6H2,1-4H3.
What are the key properties of propyl 2-(methoxymethylidene)-4-methyl-3-oxopentanoate?
propyl 2-(methoxymethylidene)-4-methyl-3-oxopentanoate has a molecular weight of 214.26 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(methoxymethylidene)-4-methyl-3-oxopentanoate is sourced from PubChem (CID 54564336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).