(E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid

C20H32O4 — CID 67912160

IUPAC(E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
SMILESCC(C)(C)OC(=O)/C(=C(/C(=O)O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C20H32O4/c1-20(2,3)24-19(23)17(15-12-8-5-9-13-15)16(18(21)22)14-10-6-4-7-11-14/h14-15H,4-13H2,1-3H3,(H,21,22)/b17-16+
InChIKeyFRRUWBIDXWWIPE-WUKNDPDISA-N
MW336.47 g/mol
LogP4.87
Rot. Bonds4

About (E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid

(E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid (PubChem CID 67912160) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
PubChem CID67912160
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
SMILESCC(C)(C)OC(=O)/C(=C(/C(=O)O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C20H32O4/c1-20(2,3)24-19(23)17(15-12-8-5-9-13-15)16(18(21)22)14-10-6-4-7-11-14/h14-15H,4-13H2,1-3H3,(H,21,22)/b17-16+
InChIKeyFRRUWBIDXWWIPE-WUKNDPDISA-N
XLogP4.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-cyclooctyl-2-oxoacetate
CID 141407895
tert-butyl cyclododecanecarboxylate
CID 154013086
2,3,3-tri(cyclodecyl)prop-2-enoic acid
CID 19602211
CID 66648635
CID 66648635
2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enyl cyclohexanecarboxylate
CID 121403038
tert-butyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 174729608
tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573
tert-butyl carboxyoxy carbonate;cyclohexylcyclohexane
CID 88548847
tert-butyl N-(cyclododecanecarbonylamino)carbamate
CID 175503254
CID 66648501
CID 66648501
(2-methyl-1-oxopropan-2-yl) cyclohexanecarboxylate
CID 127262385
2-cyclododecyl-3-[tri(cyclododecyl)methyl]but-2-enedioic acid
CID 69460941

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid (CID 67912160) is (E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid is CC(C)(C)OC(=O)/C(=C(/C(=O)O)C1CCCCC1)C1CCCCC1.
What is the InChIKey of (E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid?
The InChIKey is FRRUWBIDXWWIPE-WUKNDPDISA-N. The full InChI is InChI=1S/C20H32O4/c1-20(2,3)24-19(23)17(15-12-8-5-9-13-15)16(18(21)22)14-10-6-4-7-11-14/h14-15H,4-13H2,1-3H3,(H,21,22)/b17-16+.
What are the key properties of (E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid?
(E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid has a molecular weight of 336.47 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 67912160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).