methyl (2E)-2-(methoxymethylidene)-3-oxohexanoate

C9H14O4 — CID 42640192

IUPACmethyl (2E)-2-(methoxymethylidene)-3-oxohexanoate
SMILESCCCC(=O)/C(=C\OC)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-5-8(10)7(6-12-2)9(11)13-3/h6H,4-5H2,1-3H3/b7-6+
InChIKeyCTQUKAIPQLJNLV-VOTSOKGWSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds5

About methyl (2E)-2-(methoxymethylidene)-3-oxohexanoate

methyl (2E)-2-(methoxymethylidene)-3-oxohexanoate (PubChem CID 42640192) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (2E)-2-(methoxymethylidene)-3-oxohexanoate.

Molecular Properties

Compound Namemethyl (2E)-2-(methoxymethylidene)-3-oxohexanoate
PubChem CID42640192
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl (2E)-2-(methoxymethylidene)-3-oxohexanoate
SMILESCCCC(=O)/C(=C\OC)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-5-8(10)7(6-12-2)9(11)13-3/h6H,4-5H2,1-3H3/b7-6+
InChIKeyCTQUKAIPQLJNLV-VOTSOKGWSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(methoxymethylidene)-3-oxohexanoate?
The IUPAC name of methyl (2E)-2-(methoxymethylidene)-3-oxohexanoate (CID 42640192) is methyl (2E)-2-(methoxymethylidene)-3-oxohexanoate.
What is the SMILES notation for methyl (2E)-2-(methoxymethylidene)-3-oxohexanoate?
The canonical SMILES for methyl (2E)-2-(methoxymethylidene)-3-oxohexanoate is CCCC(=O)/C(=C\OC)C(=O)OC.
What is the InChIKey of methyl (2E)-2-(methoxymethylidene)-3-oxohexanoate?
The InChIKey is CTQUKAIPQLJNLV-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-5-8(10)7(6-12-2)9(11)13-3/h6H,4-5H2,1-3H3/b7-6+.
What are the key properties of methyl (2E)-2-(methoxymethylidene)-3-oxohexanoate?
methyl (2E)-2-(methoxymethylidene)-3-oxohexanoate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(methoxymethylidene)-3-oxohexanoate is sourced from PubChem (CID 42640192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).