(E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid

C11H18O4 — CID 150811634

IUPAC(E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid
SMILESCCC(C)CC(C)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H18O4/c1-4-8(2)7-9(3)15-11(14)6-5-10(12)13/h5-6,8-9H,4,7H2,1-3H3,(H,12,13)/b6-5+
InChIKeyKIAFKJLDGGTUKH-AATRIKPKSA-N
MW214.26 g/mol
LogP2.00
Rot. Bonds6

About (E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid

(E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid (PubChem CID 150811634) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid
PubChem CID150811634
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid
SMILESCCC(C)CC(C)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H18O4/c1-4-8(2)7-9(3)15-11(14)6-5-10(12)13/h5-6,8-9H,4,7H2,1-3H3,(H,12,13)/b6-5+
InChIKeyKIAFKJLDGGTUKH-AATRIKPKSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.00
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

(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
(E)-4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobut-2-enoic acid
CID 150493944
(E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid
CID 88825768
(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
CID 135380311
(E)-4-[1-[bis(2-hydroxypropyl)amino]propan-2-yloxy]-4-oxobut-2-enoic acid
CID 18683855
3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid
CID 175499750
(E)-4-(3-methylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88603317
(Z)-4-oxo-4-tri(propan-2-yl)silyloxybut-2-enoic acid
CID 167577175
bis(but-2-enedioic acid);2-methylpropane-1,3-diol
CID 173234251
1-O-hexadecyl 4-O-(4-methylpentan-2-yl) (E)-but-2-enedioate
CID 91698671
azane;4-oxo-4-(1-prop-2-enoyloxypropoxy)but-2-enoic acid
CID 173170823
(Z)-4-oxo-4-(4-oxohex-5-en-3-yloxy)but-2-enoic acid
CID 174452543

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid (CID 150811634) is (E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid is CCC(C)CC(C)OC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid?
The InChIKey is KIAFKJLDGGTUKH-AATRIKPKSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-8(2)7-9(3)15-11(14)6-5-10(12)13/h5-6,8-9H,4,7H2,1-3H3,(H,12,13)/b6-5+.
What are the key properties of (E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid?
(E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid has a molecular weight of 214.26 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 150811634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).