methyl (2Z)-2-(1-methoxyethylidene)-3-oxopentanoate

C9H14O4 — CID 58781562

IUPACmethyl (2Z)-2-(1-methoxyethylidene)-3-oxopentanoate
SMILESCCC(=O)/C(C(=O)OC)=C(\C)OC
InChIInChI=1S/C9H14O4/c1-5-7(10)8(6(2)12-3)9(11)13-4/h5H2,1-4H3/b8-6-
InChIKeyGABAIVYPXCRDLV-VURMDHGXSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds4

About methyl (2Z)-2-(1-methoxyethylidene)-3-oxopentanoate

methyl (2Z)-2-(1-methoxyethylidene)-3-oxopentanoate (PubChem CID 58781562) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (2Z)-2-(1-methoxyethylidene)-3-oxopentanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-(1-methoxyethylidene)-3-oxopentanoate
PubChem CID58781562
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl (2Z)-2-(1-methoxyethylidene)-3-oxopentanoate
SMILESCCC(=O)/C(C(=O)OC)=C(\C)OC
InChIInChI=1S/C9H14O4/c1-5-7(10)8(6(2)12-3)9(11)13-4/h5H2,1-4H3/b8-6-
InChIKeyGABAIVYPXCRDLV-VURMDHGXSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.06
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

methyl 2-(1-hydroxypropan-2-ylidene)-3-oxopentanoate
CID 173499729
ethyl 2-(1-ethoxyethylidene)-3-oxopentanoate
CID 175856587
tetramethyl (4Z)-2,7-dimethylocta-2,4,6-triene-2,3,4,5-tetracarboxylate
CID 100993196
azane;methyl 2-propan-2-ylidenepentanoate
CID 174405729
methyl 2-methylprop-2-enoate;2-methylpent-1-en-3-one
CID 158562898
methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate
CID 141113135
dimethyl 2,3-dipropylbut-2-enedioate
CID 86118404
CID 156594935
CID 156594935
methyl 2-methyl-3-propylhex-2-enoate
CID 15856734
dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate
CID 134715323
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
methyl 2,3-diacetyloxybut-2-enoate
CID 76655931

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(1-methoxyethylidene)-3-oxopentanoate?
The IUPAC name of methyl (2Z)-2-(1-methoxyethylidene)-3-oxopentanoate (CID 58781562) is methyl (2Z)-2-(1-methoxyethylidene)-3-oxopentanoate.
What is the SMILES notation for methyl (2Z)-2-(1-methoxyethylidene)-3-oxopentanoate?
The canonical SMILES for methyl (2Z)-2-(1-methoxyethylidene)-3-oxopentanoate is CCC(=O)/C(C(=O)OC)=C(\C)OC.
What is the InChIKey of methyl (2Z)-2-(1-methoxyethylidene)-3-oxopentanoate?
The InChIKey is GABAIVYPXCRDLV-VURMDHGXSA-N. The full InChI is InChI=1S/C9H14O4/c1-5-7(10)8(6(2)12-3)9(11)13-4/h5H2,1-4H3/b8-6-.
What are the key properties of methyl (2Z)-2-(1-methoxyethylidene)-3-oxopentanoate?
methyl (2Z)-2-(1-methoxyethylidene)-3-oxopentanoate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(1-methoxyethylidene)-3-oxopentanoate is sourced from PubChem (CID 58781562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).