(E)-2-cyclohexyl-3-(2-ethoxy-2-oxoethyl)but-2-enedioate

C14H18O6-2 — CID 22289399

IUPAC(E)-2-cyclohexyl-3-(2-ethoxy-2-oxoethyl)but-2-enedioate
SMILESCCOC(=O)C/C(C(=O)[O-])=C(\C(=O)[O-])C1CCCCC1
InChIInChI=1S/C14H20O6/c1-2-20-11(15)8-10(13(16)17)12(14(18)19)9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H,16,17)(H,18,19)/p-2/b12-10+
InChIKeyPTUVBOXTSJQCCE-ZRDIBKRKSA-L
MW282.29 g/mol
LogP-0.68
Rot. Bonds6

About (E)-2-cyclohexyl-3-(2-ethoxy-2-oxoethyl)but-2-enedioate

(E)-2-cyclohexyl-3-(2-ethoxy-2-oxoethyl)but-2-enedioate (PubChem CID 22289399) has the molecular formula C14H18O6-2 and a molecular weight of 282.29 g/mol. Its IUPAC name is (E)-2-cyclohexyl-3-(2-ethoxy-2-oxoethyl)but-2-enedioate.

Molecular Properties

Compound Name(E)-2-cyclohexyl-3-(2-ethoxy-2-oxoethyl)but-2-enedioate
PubChem CID22289399
Molecular FormulaC14H18O6-2
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name(E)-2-cyclohexyl-3-(2-ethoxy-2-oxoethyl)but-2-enedioate
SMILESCCOC(=O)C/C(C(=O)[O-])=C(\C(=O)[O-])C1CCCCC1
InChIInChI=1S/C14H20O6/c1-2-20-11(15)8-10(13(16)17)12(14(18)19)9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H,16,17)(H,18,19)/p-2/b12-10+
InChIKeyPTUVBOXTSJQCCE-ZRDIBKRKSA-L
XLogP-0.68
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-cyclopentyl-3-ethylbut-2-enedioate
CID 73230637
(E)-2-(2-cyclohexyl-2-oxoethyl)-3-ethylbut-2-enedioate
CID 22289458
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl 8-cyclohexyl-8-oxooctanoate
CID 24727431
potassium;diethyl propanedioate;sulfanide
CID 159289328
ethyl 3-piperidin-1-yl-3-sulfanylidenepropanoate
CID 12716081
ethyl 6-cyclohexyl-3-oxohexanoate
CID 101146928
ethyl 3-[cyclooctanecarbonyl(methyl)amino]propanoate
CID 65023078
ethyl 3-(cyclododecylamino)propanoate
CID 63476894
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;titanium
CID 174779178
cyclohexane;ethyl 3-hydroxypropanoate
CID 66723780

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyclohexyl-3-(2-ethoxy-2-oxoethyl)but-2-enedioate?
The IUPAC name of (E)-2-cyclohexyl-3-(2-ethoxy-2-oxoethyl)but-2-enedioate (CID 22289399) is (E)-2-cyclohexyl-3-(2-ethoxy-2-oxoethyl)but-2-enedioate.
What is the SMILES notation for (E)-2-cyclohexyl-3-(2-ethoxy-2-oxoethyl)but-2-enedioate?
The canonical SMILES for (E)-2-cyclohexyl-3-(2-ethoxy-2-oxoethyl)but-2-enedioate is CCOC(=O)C/C(C(=O)[O-])=C(\C(=O)[O-])C1CCCCC1.
What is the InChIKey of (E)-2-cyclohexyl-3-(2-ethoxy-2-oxoethyl)but-2-enedioate?
The InChIKey is PTUVBOXTSJQCCE-ZRDIBKRKSA-L. The full InChI is InChI=1S/C14H20O6/c1-2-20-11(15)8-10(13(16)17)12(14(18)19)9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H,16,17)(H,18,19)/p-2/b12-10+.
What are the key properties of (E)-2-cyclohexyl-3-(2-ethoxy-2-oxoethyl)but-2-enedioate?
(E)-2-cyclohexyl-3-(2-ethoxy-2-oxoethyl)but-2-enedioate has a molecular weight of 282.29 g/mol, XLogP of -0.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyclohexyl-3-(2-ethoxy-2-oxoethyl)but-2-enedioate is sourced from PubChem (CID 22289399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).