2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-methyl-3-methylidenebutanedioic acid

C16H26O6 — CID 22289052

IUPAC2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-methyl-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(C)(CC(=O)OCC(CC)CCCC)C(=O)O
InChIInChI=1S/C16H26O6/c1-5-7-8-12(6-2)10-22-13(17)9-16(4,15(20)21)11(3)14(18)19/h12H,3,5-10H2,1-2,4H3,(H,18,19)(H,20,21)
InChIKeyXGPRCASSBPPTHJ-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.87
Rot. Bonds11

About 2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-methyl-3-methylidenebutanedioic acid

2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-methyl-3-methylidenebutanedioic acid (PubChem CID 22289052) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-methyl-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-methyl-3-methylidenebutanedioic acid
PubChem CID22289052
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-methyl-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(C)(CC(=O)OCC(CC)CCCC)C(=O)O
InChIInChI=1S/C16H26O6/c1-5-7-8-12(6-2)10-22-13(17)9-16(4,15(20)21)11(3)14(18)19/h12H,3,5-10H2,1-2,4H3,(H,18,19)(H,20,21)
InChIKeyXGPRCASSBPPTHJ-UHFFFAOYSA-N
XLogP2.87
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclohexyl-2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid
CID 22288954
2,2-Bis[2-(2-ethoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
CID 22288958
2,2-Bis(2-butoxy-2-oxoethyl)-3-methylidenebutanedioic acid
CID 22288994
2,2-Bis(1-hexoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid
CID 22289008
2-[2-(2-Ethoxyethoxy)-2-oxoethyl]-2-(2-ethoxyethyl)-3-methylidenebutanedioic acid
CID 22289026
2-Cyclohexyl-2-[2-(2-ethylhexoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
CID 22289058
2-(2-Methoxyethyl)-3-methylidene-2-(2-oxobutyl)butanedioic acid
CID 22289074
2-(2-Cyclohexyloxy-2-oxoethyl)-2-ethyl-3-methylidenebutanedioic acid
CID 22289080
2,2-Bis(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid
CID 22289086
2-(2-Hexoxy-2-oxoethyl)-2-hexyl-3-methylidenebutanedioic acid
CID 22289088
2,2-Bis(1-methoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid
CID 22289120
2-(2-Cyclopentyloxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid
CID 22289132

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-methyl-3-methylidenebutanedioic acid?
The IUPAC name of 2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-methyl-3-methylidenebutanedioic acid (CID 22289052) is 2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-methyl-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-methyl-3-methylidenebutanedioic acid?
The canonical SMILES for 2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-methyl-3-methylidenebutanedioic acid is C=C(C(=O)O)C(C)(CC(=O)OCC(CC)CCCC)C(=O)O.
What is the InChIKey of 2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-methyl-3-methylidenebutanedioic acid?
The InChIKey is XGPRCASSBPPTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-5-7-8-12(6-2)10-22-13(17)9-16(4,15(20)21)11(3)14(18)19/h12H,3,5-10H2,1-2,4H3,(H,18,19)(H,20,21).
What are the key properties of 2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-methyl-3-methylidenebutanedioic acid?
2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-methyl-3-methylidenebutanedioic acid has a molecular weight of 314.38 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethylhexoxy)-2-oxoethyl]-2-methyl-3-methylidenebutanedioic acid is sourced from PubChem (CID 22289052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).