2-cyclohexyl-2-[2-(2-ethylhexoxy)-2-oxoethyl]-3-methylidenebutanedioic acid

C21H34O6 — CID 22289058

IUPAC2-cyclohexyl-2-[2-(2-ethylhexoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OCC(CC)CCCC)(C(=O)O)C1CCCCC1
InChIInChI=1S/C21H34O6/c1-4-6-10-16(5-2)14-27-18(22)13-21(20(25)26,15(3)19(23)24)17-11-8-7-9-12-17/h16-17H,3-14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyKIJDKOHPCKWSDA-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.43
Rot. Bonds12

About 2-cyclohexyl-2-[2-(2-ethylhexoxy)-2-oxoethyl]-3-methylidenebutanedioic acid

2-cyclohexyl-2-[2-(2-ethylhexoxy)-2-oxoethyl]-3-methylidenebutanedioic acid (PubChem CID 22289058) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-cyclohexyl-2-[2-(2-ethylhexoxy)-2-oxoethyl]-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-[2-(2-ethylhexoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
PubChem CID22289058
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name2-cyclohexyl-2-[2-(2-ethylhexoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OCC(CC)CCCC)(C(=O)O)C1CCCCC1
InChIInChI=1S/C21H34O6/c1-4-6-10-16(5-2)14-27-18(22)13-21(20(25)26,15(3)19(23)24)17-11-8-7-9-12-17/h16-17H,3-14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyKIJDKOHPCKWSDA-UHFFFAOYSA-N
XLogP4.43
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[(1R,2S)-1,2-dimethyl-6-oxocyclohexyl]methyl]-5-ethoxy-2-methylidene-5-oxopentanoic acid
CID 145990506
2-(1-Methylcyclohexyl)-3-methylidenebutanedioic acid
CID 20137413
2-Cyclohexyl-2-(2-ethoxy-2-oxoethyl)-3-methylidenebutanedioic acid
CID 22288954
2-(2-Cyclohexyloxy-2-oxoethyl)-2-cyclopentyl-3-methylidenebutanedioic acid
CID 22288956
2,2-Bis(1-hexoxy-1-oxopropan-2-yl)-3-methylidenebutanedioic acid
CID 22289008
2-Cyclohexyl-3-methylidene-2-(2-oxobutyl)butanedioic acid
CID 22289024
2-[2-(2-Ethylhexoxy)-2-oxoethyl]-2-methyl-3-methylidenebutanedioic acid
CID 22289052
2-(2-Hexoxy-2-oxoethyl)-2-hexyl-3-methylidenebutanedioic acid
CID 22289088
2-(2-Cyclohexyloxy-2-oxoethyl)-3-methylidene-2-(2-octoxyethyl)butanedioic acid
CID 22289150
2-Butyl-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid
CID 22289214
2-(2-Ethoxyethyl)-3-methylidene-2-(2-oxohexyl)butanedioic acid
CID 22289222
2-(6-Ethoxyhexyl)-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
CID 22289241

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[2-(2-ethylhexoxy)-2-oxoethyl]-3-methylidenebutanedioic acid?
The IUPAC name of 2-cyclohexyl-2-[2-(2-ethylhexoxy)-2-oxoethyl]-3-methylidenebutanedioic acid (CID 22289058) is 2-cyclohexyl-2-[2-(2-ethylhexoxy)-2-oxoethyl]-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-cyclohexyl-2-[2-(2-ethylhexoxy)-2-oxoethyl]-3-methylidenebutanedioic acid?
The canonical SMILES for 2-cyclohexyl-2-[2-(2-ethylhexoxy)-2-oxoethyl]-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CC(=O)OCC(CC)CCCC)(C(=O)O)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-[2-(2-ethylhexoxy)-2-oxoethyl]-3-methylidenebutanedioic acid?
The InChIKey is KIJDKOHPCKWSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O6/c1-4-6-10-16(5-2)14-27-18(22)13-21(20(25)26,15(3)19(23)24)17-11-8-7-9-12-17/h16-17H,3-14H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-cyclohexyl-2-[2-(2-ethylhexoxy)-2-oxoethyl]-3-methylidenebutanedioic acid?
2-cyclohexyl-2-[2-(2-ethylhexoxy)-2-oxoethyl]-3-methylidenebutanedioic acid has a molecular weight of 382.50 g/mol, XLogP of 4.43, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[2-(2-ethylhexoxy)-2-oxoethyl]-3-methylidenebutanedioic acid is sourced from PubChem (CID 22289058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).