(Z)-4-(2-ethylpentoxy)-2,3-dimethyl-4-oxobut-2-enoic acid

C13H22O4 — CID 175563411

IUPAC(Z)-4-(2-ethylpentoxy)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCCC(CC)COC(=O)/C(C)=C(/C)C(=O)O
InChIInChI=1S/C13H22O4/c1-5-7-11(6-2)8-17-13(16)10(4)9(3)12(14)15/h11H,5-8H2,1-4H3,(H,14,15)/b10-9-
InChIKeySDSGOQFBJVIMGL-KTKRTIGZSA-N
MW242.31 g/mol
LogP2.78
Rot. Bonds7

About (Z)-4-(2-ethylpentoxy)-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-(2-ethylpentoxy)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 175563411) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (Z)-4-(2-ethylpentoxy)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2-ethylpentoxy)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID175563411
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(Z)-4-(2-ethylpentoxy)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCCC(CC)COC(=O)/C(C)=C(/C)C(=O)O
InChIInChI=1S/C13H22O4/c1-5-7-11(6-2)8-17-13(16)10(4)9(3)12(14)15/h11H,5-8H2,1-4H3,(H,14,15)/b10-9-
InChIKeySDSGOQFBJVIMGL-KTKRTIGZSA-N
XLogP2.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.78
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 3,3-difluoro-2-methylprop-2-enoate
CID 156788962
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
bis(2-ethylpentyl) (Z)-but-2-enedioate
CID 171777570
2-(acetyloxymethyl)pentyl 2-methylprop-2-enoate
CID 131979241
acetic acid;2-ethylhexyl acetate
CID 159619780
bis(2-methylhexyl) (Z)-2,3-dimethylbut-2-enedioate
CID 175563322
(2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate
CID 87140924
5-(2-ethylhexoxy)-4-methyl-5-oxopent-3-enoic acid
CID 174188806
2-ethylhexyl 3-hydroxy-2-oxopropanoate
CID 123564601
2-propylpentyl 2-methylbutanoate
CID 155014190
2-ethylpentyl 2-methylbutan-2-yl carbonate
CID 139479516
dodecyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;8-methylnonyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;2-methylpropyl 2-methylprop-2-enoate
CID 174792834

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-ethylpentoxy)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2-ethylpentoxy)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 175563411) is (Z)-4-(2-ethylpentoxy)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2-ethylpentoxy)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2-ethylpentoxy)-2,3-dimethyl-4-oxobut-2-enoic acid is CCCC(CC)COC(=O)/C(C)=C(/C)C(=O)O.
What is the InChIKey of (Z)-4-(2-ethylpentoxy)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is SDSGOQFBJVIMGL-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-7-11(6-2)8-17-13(16)10(4)9(3)12(14)15/h11H,5-8H2,1-4H3,(H,14,15)/b10-9-.
What are the key properties of (Z)-4-(2-ethylpentoxy)-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-(2-ethylpentoxy)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-ethylpentoxy)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 175563411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).