(E)-2-(2-cyclohexyl-2-oxoethyl)-3-ethylbut-2-enedioate

C14H18O5-2 — CID 22289458

IUPAC(E)-2-(2-cyclohexyl-2-oxoethyl)-3-ethylbut-2-enedioate
SMILESCC/C(C(=O)[O-])=C(/CC(=O)C1CCCCC1)C(=O)[O-]
InChIInChI=1S/C14H20O5/c1-2-10(13(16)17)11(14(18)19)8-12(15)9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H,16,17)(H,18,19)/p-2/b11-10+
InChIKeyZTMKEMYVQLNYJF-ZHACJKMWSA-L
MW266.29 g/mol
LogP-0.27
Rot. Bonds6

About (E)-2-(2-cyclohexyl-2-oxoethyl)-3-ethylbut-2-enedioate

(E)-2-(2-cyclohexyl-2-oxoethyl)-3-ethylbut-2-enedioate (PubChem CID 22289458) has the molecular formula C14H18O5-2 and a molecular weight of 266.29 g/mol. Its IUPAC name is (E)-2-(2-cyclohexyl-2-oxoethyl)-3-ethylbut-2-enedioate.

Molecular Properties

Compound Name(E)-2-(2-cyclohexyl-2-oxoethyl)-3-ethylbut-2-enedioate
PubChem CID22289458
Molecular FormulaC14H18O5-2
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(E)-2-(2-cyclohexyl-2-oxoethyl)-3-ethylbut-2-enedioate
SMILESCC/C(C(=O)[O-])=C(/CC(=O)C1CCCCC1)C(=O)[O-]
InChIInChI=1S/C14H20O5/c1-2-10(13(16)17)11(14(18)19)8-12(15)9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H,16,17)(H,18,19)/p-2/b11-10+
InChIKeyZTMKEMYVQLNYJF-ZHACJKMWSA-L
XLogP-0.27
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
(Z)-3-cyclohexyl-2-ethylbut-2-enoic acid
CID 165441204
1-cyclohexyl-2-ethylpolanylethanone
CID 145029687
1-cycloheptylbutan-1-one
CID 54353743
(E)-2-(2-cyclohexyl-2-oxoethyl)-3-(2-ethoxyethyl)but-2-enedioic acid
CID 22289259
(E)-2-cyclohexyl-3-(2-ethoxy-2-oxoethyl)but-2-enedioate
CID 22289399
1-cycloheptylpentan-1-one
CID 65399298
(E)-2-(2-cyclopentyl-2-oxoethyl)-3-(2-methoxyethyl)but-2-enedioic acid
CID 22289152
1-cyclohexyl-2-[cyclopentyl(ethyl)amino]ethanone
CID 104750031
1,3-dicyclohexylpentan-1-one
CID 145376724
1-cyclohexyldecan-1-one
CID 63409715
cyclotetradecanecarboxylate
CID 140590492

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-cyclohexyl-2-oxoethyl)-3-ethylbut-2-enedioate?
The IUPAC name of (E)-2-(2-cyclohexyl-2-oxoethyl)-3-ethylbut-2-enedioate (CID 22289458) is (E)-2-(2-cyclohexyl-2-oxoethyl)-3-ethylbut-2-enedioate.
What is the SMILES notation for (E)-2-(2-cyclohexyl-2-oxoethyl)-3-ethylbut-2-enedioate?
The canonical SMILES for (E)-2-(2-cyclohexyl-2-oxoethyl)-3-ethylbut-2-enedioate is CC/C(C(=O)[O-])=C(/CC(=O)C1CCCCC1)C(=O)[O-].
What is the InChIKey of (E)-2-(2-cyclohexyl-2-oxoethyl)-3-ethylbut-2-enedioate?
The InChIKey is ZTMKEMYVQLNYJF-ZHACJKMWSA-L. The full InChI is InChI=1S/C14H20O5/c1-2-10(13(16)17)11(14(18)19)8-12(15)9-6-4-3-5-7-9/h9H,2-8H2,1H3,(H,16,17)(H,18,19)/p-2/b11-10+.
What are the key properties of (E)-2-(2-cyclohexyl-2-oxoethyl)-3-ethylbut-2-enedioate?
(E)-2-(2-cyclohexyl-2-oxoethyl)-3-ethylbut-2-enedioate has a molecular weight of 266.29 g/mol, XLogP of -0.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-cyclohexyl-2-oxoethyl)-3-ethylbut-2-enedioate is sourced from PubChem (CID 22289458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).