(E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid

C19H32O4 — CID 172565490

IUPAC(E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid
SMILESCCC(C)(C)C1CCC(C(OC(=O)/C=C/C(=O)O)C(C)C)CC1
InChIInChI=1S/C19H32O4/c1-6-19(4,5)15-9-7-14(8-10-15)18(13(2)3)23-17(22)12-11-16(20)21/h11-15,18H,6-10H2,1-5H3,(H,20,21)/b12-11+
InChIKeyRZHWFEBLWHUQPT-VAWYXSNFSA-N
MW324.46 g/mol
LogP4.44
Rot. Bonds7

About (E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid

(E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid (PubChem CID 172565490) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is (E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid
PubChem CID172565490
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid
SMILESCCC(C)(C)C1CCC(C(OC(=O)/C=C/C(=O)O)C(C)C)CC1
InChIInChI=1S/C19H32O4/c1-6-19(4,5)15-9-7-14(8-10-15)18(13(2)3)23-17(22)12-11-16(20)21/h11-15,18H,6-10H2,1-5H3,(H,20,21)/b12-11+
InChIKeyRZHWFEBLWHUQPT-VAWYXSNFSA-N
XLogP4.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid with MolForge

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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-[2-[4-(2-methylbutan-2-yl)cyclohexyl]propan-2-yloxy]-4-oxobut-2-enoic acid
CID 172565413
4-(1-cyclopropylethoxy)-4-oxobut-2-enoic acid
CID 171145916
(E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]pentan-2-yl]oxy-4-oxobut-2-enoic acid
CID 172565484
methyl 2-hydroxy-2-[4-(2-methylbutan-2-yl)cyclohexyl]acetate
CID 66289634
N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-propan-2-yloxyacetamide
CID 112686677
4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid
CID 13150786
(E)-4-(3-methylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88603317
4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
CID 175736574
(E)-4-[2-[4-(2-methylpropyl)cyclohexyl]ethoxy]-4-oxobut-2-enoic acid
CID 172565476
(E)-4-[2-(4-butylcyclohexyl)butan-2-yloxy]-4-oxobut-2-enoic acid
CID 172565502
(E)-4-[2-(4-tert-butylcyclohexyl)propan-2-yloxy]-4-oxobut-2-enoic acid
CID 172565501

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid (CID 172565490) is (E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid is CCC(C)(C)C1CCC(C(OC(=O)/C=C/C(=O)O)C(C)C)CC1.
What is the InChIKey of (E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid?
The InChIKey is RZHWFEBLWHUQPT-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H32O4/c1-6-19(4,5)15-9-7-14(8-10-15)18(13(2)3)23-17(22)12-11-16(20)21/h11-15,18H,6-10H2,1-5H3,(H,20,21)/b12-11+.
What are the key properties of (E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid?
(E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid has a molecular weight of 324.46 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-methyl-1-[4-(2-methylbutan-2-yl)cyclohexyl]propoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 172565490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).