2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioate

C15H22O6-2 — CID 22289221

IUPAC2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioate
SMILESC=C(C(=O)[O-])C(CCOCC)(CC(=O)CCCC)C(=O)[O-]
InChIInChI=1S/C15H24O6/c1-4-6-7-12(16)10-15(14(19)20,8-9-21-5-2)11(3)13(17)18/h3-10H2,1-2H3,(H,17,18)(H,19,20)/p-2
InChIKeyNCAGJGNJEXWNSL-UHFFFAOYSA-L
MW298.33 g/mol
LogP-0.40
Rot. Bonds12

About 2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioate

2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioate (PubChem CID 22289221) has the molecular formula C15H22O6-2 and a molecular weight of 298.33 g/mol. Its IUPAC name is 2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioate.

Molecular Properties

Compound Name2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioate
PubChem CID22289221
Molecular FormulaC15H22O6-2
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioate
SMILESC=C(C(=O)[O-])C(CCOCC)(CC(=O)CCCC)C(=O)[O-]
InChIInChI=1S/C15H24O6/c1-4-6-7-12(16)10-15(14(19)20,8-9-21-5-2)11(3)13(17)18/h3-10H2,1-2H3,(H,17,18)(H,19,20)/p-2
InChIKeyNCAGJGNJEXWNSL-UHFFFAOYSA-L
XLogP-0.40
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioate
CID 22289159
2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioate
CID 22289137
2,2-bis[2-(2-butoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate
CID 22289309
dipotassium;2,2-dipentylpropanedioate
CID 139411547
dipotassium;2-dodecyl-2-hexylpropanedioate
CID 139411593
2-(2-ethylhexyl)-3-methylidene-2-(2-oxopropyl)butanedioate
CID 22289341
1,9-diethoxynonan-5-one
CID 150666797
2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid
CID 22289026
2,2-bis(2,2-dimethylpropyl)-3-methylidenebutanedioate
CID 23174463
potassium;sodium;2-dodecyl-2-pentylpropanedioate
CID 139412069
potassium;sodium;2,2-di(undecyl)propanedioate
CID 139411364
diethyl 2-(2-butoxyethyl)-2-propylpropanedioate
CID 103972819

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioate?
The IUPAC name of 2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioate (CID 22289221) is 2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioate.
What is the SMILES notation for 2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioate?
The canonical SMILES for 2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioate is C=C(C(=O)[O-])C(CCOCC)(CC(=O)CCCC)C(=O)[O-].
What is the InChIKey of 2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioate?
The InChIKey is NCAGJGNJEXWNSL-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H24O6/c1-4-6-7-12(16)10-15(14(19)20,8-9-21-5-2)11(3)13(17)18/h3-10H2,1-2H3,(H,17,18)(H,19,20)/p-2.
What are the key properties of 2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioate?
2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioate has a molecular weight of 298.33 g/mol, XLogP of -0.40, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioate is sourced from PubChem (CID 22289221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).