methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate

C11H18O5 — CID 141113135

IUPACmethyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate
SMILESCCCC(=O)C(C(=O)OC)=C(COC)OC
InChIInChI=1S/C11H18O5/c1-5-6-8(12)10(11(13)16-4)9(15-3)7-14-2/h5-7H2,1-4H3
InChIKeyBSRVJIDTNVHNPE-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.08
Rot. Bonds7

About methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate

methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate (PubChem CID 141113135) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate.

Molecular Properties

Compound Namemethyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate
PubChem CID141113135
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namemethyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate
SMILESCCCC(=O)C(C(=O)OC)=C(COC)OC
InChIInChI=1S/C11H18O5/c1-5-6-8(12)10(11(13)16-4)9(15-3)7-14-2/h5-7H2,1-4H3
InChIKeyBSRVJIDTNVHNPE-UHFFFAOYSA-N
XLogP1.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3,4-dimethoxy-2-(2-methoxyacetyl)but-2-enoate
CID 86626588
CID 156594935
CID 156594935
methyl (2Z)-2-(1-methoxyethylidene)-3-oxopentanoate
CID 58781562
dimethyl 2,3-dipropylbut-2-enedioate
CID 86118404
methyl 2-(1-hydroxypropan-2-ylidene)-3-oxopentanoate
CID 173499729
azane;methyl 2-propan-2-ylidenepentanoate
CID 174405729
methyl (E)-2-hydroxy-3-nitroso-4-oxohept-2-enoate
CID 135488226
methyl 2-methyl-3-propylhex-2-enoate
CID 15856734
azane;methyl 2-ethylidenepentanoate
CID 175242663
methyl (E)-2,3-dimethylhept-2-enoate
CID 15174019
dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate
CID 88550023
chromium;methyl butanoate
CID 174781983

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate?
The IUPAC name of methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate (CID 141113135) is methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate.
What is the SMILES notation for methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate?
The canonical SMILES for methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate is CCCC(=O)C(C(=O)OC)=C(COC)OC.
What is the InChIKey of methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate?
The InChIKey is BSRVJIDTNVHNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-5-6-8(12)10(11(13)16-4)9(15-3)7-14-2/h5-7H2,1-4H3.
What are the key properties of methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate?
methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate has a molecular weight of 230.26 g/mol, XLogP of 1.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate is sourced from PubChem (CID 141113135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).