2-(2-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid

C18H30O4 — CID 70869575

IUPAC2-(2-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid
SMILESCCOC(=O)C(CC)(C(=CC(C)C)C(=O)O)C1CCCCC1
InChIInChI=1S/C18H30O4/c1-5-18(17(21)22-6-2,14-10-8-7-9-11-14)15(16(19)20)12-13(3)4/h12-14H,5-11H2,1-4H3,(H,19,20)
InChIKeyOPNHXAHVGBKNGT-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.19
Rot. Bonds7

About 2-(2-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid

2-(2-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid (PubChem CID 70869575) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 2-(2-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name2-(2-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid
PubChem CID70869575
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name2-(2-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid
SMILESCCOC(=O)C(CC)(C(=CC(C)C)C(=O)O)C1CCCCC1
InChIInChI=1S/C18H30O4/c1-5-18(17(21)22-6-2,14-10-8-7-9-11-14)15(16(19)20)12-13(3)4/h12-14H,5-11H2,1-4H3,(H,19,20)
InChIKeyOPNHXAHVGBKNGT-UHFFFAOYSA-N
XLogP4.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyclopentyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid
CID 70869599
diethyl 2-cyclopentyl-2-(2-methylpropyl)propanedioate
CID 70189214
2-cyclohexyl-2-ethyl-3-propylidenebutanedioic acid
CID 70869340
bis(2-methylpropyl) 2-cyclohexyl-2-(2-methylpropyl)propanedioate
CID 118088527
2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973885
magnesium;2-cyclohexyl-2-ethylpropanedioic acid;hydride
CID 174968712
3-cyclopentyl-3-ethoxycarbonyl-2-propan-2-ylpentanoic acid
CID 70869370
ethyl (2R)-2-cyclohexyl-2-hydroxypropanoate
CID 97047914
diethyl 2-cyclohexyl-2-methoxypropanedioate
CID 67553135
2-cyclopentyl-2-ethyl-3-pentylidenebutanedioic acid
CID 70869487
2-cyclopentyl-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973903
3-butoxycarbonyl-3-cyclopentyl-2-propylideneheptanoic acid
CID 70926464

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid?
The IUPAC name of 2-(2-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid (CID 70869575) is 2-(2-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid.
What is the SMILES notation for 2-(2-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid?
The canonical SMILES for 2-(2-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid is CCOC(=O)C(CC)(C(=CC(C)C)C(=O)O)C1CCCCC1.
What is the InChIKey of 2-(2-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid?
The InChIKey is OPNHXAHVGBKNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-5-18(17(21)22-6-2,14-10-8-7-9-11-14)15(16(19)20)12-13(3)4/h12-14H,5-11H2,1-4H3,(H,19,20).
What are the key properties of 2-(2-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid?
2-(2-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid has a molecular weight of 310.43 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid is sourced from PubChem (CID 70869575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).