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

C17H26O8 — CID 159097457

IUPAC(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid
SMILESC=C(CC(=O)O)C(=O)O.CCCCC(CC)COC(=O)/C=C\C(=O)O
InChIInChI=1S/C12H20O4.C5H6O4/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;1-3(5(8)9)2-4(6)7/h7-8,10H,3-6,9H2,1-2H3,(H,13,14);1-2H2,(H,6,7)(H,8,9)/b8-7-;
InChIKeyKCVRFZIAACEVGE-CFYXSCKTSA-N
MW358.39 g/mol
LogP2.49
Rot. Bonds11

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

(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid (PubChem CID 159097457) has the molecular formula C17H26O8 and a molecular weight of 358.39 g/mol. Its IUPAC name is (Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid.

Molecular Properties

Compound Name(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid
PubChem CID159097457
Molecular FormulaC17H26O8
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Name(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid
SMILESC=C(CC(=O)O)C(=O)O.CCCCC(CC)COC(=O)/C=C\C(=O)O
InChIInChI=1S/C12H20O4.C5H6O4/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;1-3(5(8)9)2-4(6)7/h7-8,10H,3-6,9H2,1-2H3,(H,13,14);1-2H2,(H,6,7)(H,8,9)/b8-7-;
InChIKeyKCVRFZIAACEVGE-CFYXSCKTSA-N
XLogP2.49
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid
CID 174444791
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365
(Z)-4-(4-ethyl-2-hydroxyoctoxy)-4-oxobut-2-enoic acid
CID 148549540
(E)-4-(2-ethylbutoxy)-4-oxobut-2-enoic acid
CID 88825906
2-ethylhexyl 3-sulfanylprop-2-enoate
CID 175439862
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
(Z)-4-methoxy-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid
CID 174862788
2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid
CID 134325468
bis(2-ethylhexyl) but-2-enedioate;ethenyl acetate
CID 158164701
bis(2-ethylpentyl) (Z)-but-2-enedioate
CID 171777570
4-(2-ethylhexoxycarbonyl)-2-methylideneheptanedioic acid
CID 101280921

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid?
The IUPAC name of (Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid (CID 159097457) is (Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid.
What is the SMILES notation for (Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid?
The canonical SMILES for (Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid is C=C(CC(=O)O)C(=O)O.CCCCC(CC)COC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid?
The InChIKey is KCVRFZIAACEVGE-CFYXSCKTSA-N. The full InChI is InChI=1S/C12H20O4.C5H6O4/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;1-3(5(8)9)2-4(6)7/h7-8,10H,3-6,9H2,1-2H3,(H,13,14);1-2H2,(H,6,7)(H,8,9)/b8-7-;.
What are the key properties of (Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid?
(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid has a molecular weight of 358.39 g/mol, XLogP of 2.49, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid is sourced from PubChem (CID 159097457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).