(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid

C12H20O4 — CID 5365056

IUPAC(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid
SMILESCCCCC(CC)COC(=O)/C=C\C(=O)O
InChIInChI=1S/C12H20O4/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)/b8-7-
InChIKeyIQBLWPLYPNOTJC-FPLPWBNLSA-N
MW228.29 g/mol
LogP2.39
Rot. Bonds8

About (Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid

(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid (PubChem CID 5365056) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid
PubChem CID5365056
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid
SMILESCCCCC(CC)COC(=O)/C=C\C(=O)O
InChIInChI=1S/C12H20O4/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)/b8-7-
InChIKeyIQBLWPLYPNOTJC-FPLPWBNLSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Ethylhexyl acrylate
CID 7636
Di-2-ethylhexyl maleate
CID 5365125
2-Ethylhexyl fumarate
CID 5370325
Diisooctyl maleate
CID 5370584
Dibutyltin bis(2-ethylhexyl maleate)
CID 16683074
(2E)-4-(Hexyloxy)-4-oxo-2-butenoic acid
CID 5816396
Dodecyl hydrogen maleate
CID 5366034
2-Propenoic acid, butyl ester, polymer with 2-ethylhexyl 2-propenoate
CID 168597
2-Butenedioic acid (2Z)-, 1-dodecyl ester
CID 5749211
2-(2-((2-Ethylhexyl)oxy)ethoxy)ethyl 2-propenoate
CID 4616638
2-Butenedioic acid (2Z)-, isodecyl ester
CID 109693
2-Butenedioic acid (2Z)-, monoisooctyl ester
CID 6438290

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid (CID 5365056) is (Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid is CCCCC(CC)COC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid?
The InChIKey is IQBLWPLYPNOTJC-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)/b8-7-.
What are the key properties of (Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid?
(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 5365056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).