2-(2-ethylhexyl)-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid

C16H26O6 — CID 22289581

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

About 2-(2-ethylhexyl)-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid

2-(2-ethylhexyl)-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid (PubChem CID 22289581) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-(2-ethylhexyl)-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid
PubChem CID22289581
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name2-(2-ethylhexyl)-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OC)(CC(CC)CCCC)C(=O)O
InChIInChI=1S/C16H26O6/c1-5-7-8-12(6-2)9-16(15(20)21,10-13(17)22-4)11(3)14(18)19/h12H,3,5-10H2,1-2,4H3,(H,18,19)(H,20,21)
InChIKeyCSAULABUUBQLQB-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-(2-ethylhexyl)-3-methylidene-2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
CID 22289292
2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-3-phenylpropyl)butanedioic acid
CID 22289416
2-(2-ethylhexyl)-3-methylidene-2-(2-oxopropyl)butanedioate
CID 22289341
2-butyl-4-(1-carboxyethenyl)-4,6-bis(2-ethylhexyl)hepta-2,5-dienedioic acid
CID 88742098
4-ethyl-2-methyl-2-propan-2-yloctanoic acid
CID 83148291
methyl 3-ethyldecanoate
CID 154021576
3-methylidene-2,2-bis[2-oxo-2-(2-propoxyethoxy)ethyl]butanedioic acid
CID 22289675
methyl 2-[2-ethylhexyl(methyl)amino]acetate
CID 62026323
ethyl 2-ethenyl-4-ethyl-2-methyloctanoate
CID 102638961
4,4-bis(2-ethylhexyl)heptanedioic acid
CID 172816539
methyl 4-ethyl-2-oxooctanoate
CID 87175100
2-(2-ethylhexyl)-2-methylpropanedioyl dichloride
CID 59838559

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexyl)-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid?
The IUPAC name of 2-(2-ethylhexyl)-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid (CID 22289581) is 2-(2-ethylhexyl)-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-(2-ethylhexyl)-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid?
The canonical SMILES for 2-(2-ethylhexyl)-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CC(=O)OC)(CC(CC)CCCC)C(=O)O.
What is the InChIKey of 2-(2-ethylhexyl)-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid?
The InChIKey is CSAULABUUBQLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-5-7-8-12(6-2)9-16(15(20)21,10-13(17)22-4)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-ethylhexyl)-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid?
2-(2-ethylhexyl)-2-(2-methoxy-2-oxoethyl)-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-ethylhexyl)-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid is sourced from PubChem (CID 22289581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).