(E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid

C16H26O4 — CID 172565476

IUPAC(E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid
SMILESCC(C)CC1CCC(CCOC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C16H26O4/c1-12(2)11-14-5-3-13(4-6-14)9-10-20-16(19)8-7-15(17)18/h7-8,12-14H,3-6,9-11H2,1-2H3,(H,17,18)/b8-7+
InChIKeyIRKATEOZJYISOU-BQYQJAHWSA-N
MW282.38 g/mol
LogP3.41
Rot. Bonds7

About (E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid

(E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid (PubChem CID 172565476) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid
PubChem CID172565476
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid
SMILESCC(C)CC1CCC(CCOC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C16H26O4/c1-12(2)11-14-5-3-13(4-6-14)9-10-20-16(19)8-7-15(17)18/h7-8,12-14H,3-6,9-11H2,1-2H3,(H,17,18)/b8-7+
InChIKeyIRKATEOZJYISOU-BQYQJAHWSA-N
XLogP3.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.41
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-methyl-1-[4-(2-methylpropyl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid
CID 172565421
(E)-4-oxo-4-[4-(4-propylcyclohexyl)butoxy]but-2-enoic acid
CID 172565478
4-[[4-(3-carboxyprop-2-enoyloxymethyl)cyclohexyl]methoxy]-4-oxobut-2-enoic acid
CID 91371568
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid
CID 91591713
4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid
CID 171145916
4-[4-(2-methylpropyl)cyclohexyl]butan-2-one
CID 167520283
(Z)-4-(9-methyldecoxy)-4-oxobut-2-enoic acid
CID 156869843
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837
(E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid
CID 88825768
4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid
CID 54038646
methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid
CID 157127007

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid (CID 172565476) is (E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid is CC(C)CC1CCC(CCOC(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid?
The InChIKey is IRKATEOZJYISOU-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H26O4/c1-12(2)11-14-5-3-13(4-6-14)9-10-20-16(19)8-7-15(17)18/h7-8,12-14H,3-6,9-11H2,1-2H3,(H,17,18)/b8-7+.
What are the key properties of (E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid?
(E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid has a molecular weight of 282.38 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 172565476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).