(E)-2-cyclohexyl-3-[2-(2-ethylhexoxy)-2-oxoethyl]but-2-enedioic acid

C20H32O6 — CID 22289148

IUPAC(E)-2-cyclohexyl-3-[2-(2-ethylhexoxy)-2-oxoethyl]but-2-enedioic acid
SMILESCCCCC(CC)COC(=O)C/C(C(=O)O)=C(\C(=O)O)C1CCCCC1
InChIInChI=1S/C20H32O6/c1-3-5-9-14(4-2)13-26-17(21)12-16(19(22)23)18(20(24)25)15-10-7-6-8-11-15/h14-15H,3-13H2,1-2H3,(H,22,23)(H,24,25)/b18-16+
InChIKeyVEBOPROIUCCREB-FBMGVBCBSA-N
MW368.47 g/mol
LogP4.18
Rot. Bonds11

About (E)-2-cyclohexyl-3-[2-(2-ethylhexoxy)-2-oxoethyl]but-2-enedioic acid

(E)-2-cyclohexyl-3-[2-(2-ethylhexoxy)-2-oxoethyl]but-2-enedioic acid (PubChem CID 22289148) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is (E)-2-cyclohexyl-3-[2-(2-ethylhexoxy)-2-oxoethyl]but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-cyclohexyl-3-[2-(2-ethylhexoxy)-2-oxoethyl]but-2-enedioic acid
PubChem CID22289148
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name(E)-2-cyclohexyl-3-[2-(2-ethylhexoxy)-2-oxoethyl]but-2-enedioic acid
SMILESCCCCC(CC)COC(=O)C/C(C(=O)O)=C(\C(=O)O)C1CCCCC1
InChIInChI=1S/C20H32O6/c1-3-5-9-14(4-2)13-26-17(21)12-16(19(22)23)18(20(24)25)15-10-7-6-8-11-15/h14-15H,3-13H2,1-2H3,(H,22,23)(H,24,25)/b18-16+
InChIKeyVEBOPROIUCCREB-FBMGVBCBSA-N
XLogP4.18
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-cyclohexyl-3-[2-(2-ethylhexoxy)-2-oxoethyl]but-2-enedioic acid with MolForge

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Related Compounds

(E)-3-Carboxy-2-(16-hydroxy-hexadecyl)-pent-2-enedioic acid
CID 10024805
Hexylaconitic acid B
CID 169492164
Hexylaconitic acid C
CID 169492165
(Z)-2-cyclohexyl-3-propan-2-ylbut-2-enedioic acid
CID 16036751
(Z)-2-(2-ethylhexyl)-3-hexylbut-2-enedioic acid
CID 18454973
(Z)-5-ethyl-3-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)non-2-enoic acid
CID 19025214
dibutyl (Z)-2-butan-2-yl-3-cyclohexylbut-2-enedioate
CID 21018198
6-Methylcyclohexene-1,2,3-tricarboxylic acid
CID 21486160
(E)-2-cyclohexyl-3-ethylbut-2-enedioic acid
CID 21533915
(Z)-2,3-bis(2-ethylhexyl)but-2-enedioic acid
CID 21965164
(E)-2-cyclohexyl-3-(2-oxobutyl)but-2-enedioic acid
CID 22289056
(E)-2-(2-cyclopentyloxy-2-oxoethyl)-3-(2-ethylhexyl)but-2-enedioic acid
CID 22289124

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyclohexyl-3-[2-(2-ethylhexoxy)-2-oxoethyl]but-2-enedioic acid?
The IUPAC name of (E)-2-cyclohexyl-3-[2-(2-ethylhexoxy)-2-oxoethyl]but-2-enedioic acid (CID 22289148) is (E)-2-cyclohexyl-3-[2-(2-ethylhexoxy)-2-oxoethyl]but-2-enedioic acid.
What is the SMILES notation for (E)-2-cyclohexyl-3-[2-(2-ethylhexoxy)-2-oxoethyl]but-2-enedioic acid?
The canonical SMILES for (E)-2-cyclohexyl-3-[2-(2-ethylhexoxy)-2-oxoethyl]but-2-enedioic acid is CCCCC(CC)COC(=O)C/C(C(=O)O)=C(\C(=O)O)C1CCCCC1.
What is the InChIKey of (E)-2-cyclohexyl-3-[2-(2-ethylhexoxy)-2-oxoethyl]but-2-enedioic acid?
The InChIKey is VEBOPROIUCCREB-FBMGVBCBSA-N. The full InChI is InChI=1S/C20H32O6/c1-3-5-9-14(4-2)13-26-17(21)12-16(19(22)23)18(20(24)25)15-10-7-6-8-11-15/h14-15H,3-13H2,1-2H3,(H,22,23)(H,24,25)/b18-16+.
What are the key properties of (E)-2-cyclohexyl-3-[2-(2-ethylhexoxy)-2-oxoethyl]but-2-enedioic acid?
(E)-2-cyclohexyl-3-[2-(2-ethylhexoxy)-2-oxoethyl]but-2-enedioic acid has a molecular weight of 368.47 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyclohexyl-3-[2-(2-ethylhexoxy)-2-oxoethyl]but-2-enedioic acid is sourced from PubChem (CID 22289148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).