2-ethyl-2-(4-propylcyclohexyl)oxycarbonylbutanoic acid

C16H28O4 — CID 54174573

IUPAC2-ethyl-2-(4-propylcyclohexyl)oxycarbonylbutanoic acid
SMILESCCCC1CCC(OC(=O)C(CC)(CC)C(=O)O)CC1
InChIInChI=1S/C16H28O4/c1-4-7-12-8-10-13(11-9-12)20-15(19)16(5-2,6-3)14(17)18/h12-13H,4-11H2,1-3H3,(H,17,18)
InChIKeyOXJHHOAKAYKWTB-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.78
Rot. Bonds7

About 2-ethyl-2-(4-propylcyclohexyl)oxycarbonylbutanoic acid

2-ethyl-2-(4-propylcyclohexyl)oxycarbonylbutanoic acid (PubChem CID 54174573) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-ethyl-2-(4-propylcyclohexyl)oxycarbonylbutanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(4-propylcyclohexyl)oxycarbonylbutanoic acid
PubChem CID54174573
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name2-ethyl-2-(4-propylcyclohexyl)oxycarbonylbutanoic acid
SMILESCCCC1CCC(OC(=O)C(CC)(CC)C(=O)O)CC1
InChIInChI=1S/C16H28O4/c1-4-7-12-8-10-13(11-9-12)20-15(19)16(5-2,6-3)14(17)18/h12-13H,4-11H2,1-3H3,(H,17,18)
InChIKeyOXJHHOAKAYKWTB-UHFFFAOYSA-N
XLogP3.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(4-propylcyclohexyl)oxycarbonylbutanoic acid?
The IUPAC name of 2-ethyl-2-(4-propylcyclohexyl)oxycarbonylbutanoic acid (CID 54174573) is 2-ethyl-2-(4-propylcyclohexyl)oxycarbonylbutanoic acid.
What is the SMILES notation for 2-ethyl-2-(4-propylcyclohexyl)oxycarbonylbutanoic acid?
The canonical SMILES for 2-ethyl-2-(4-propylcyclohexyl)oxycarbonylbutanoic acid is CCCC1CCC(OC(=O)C(CC)(CC)C(=O)O)CC1.
What is the InChIKey of 2-ethyl-2-(4-propylcyclohexyl)oxycarbonylbutanoic acid?
The InChIKey is OXJHHOAKAYKWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-7-12-8-10-13(11-9-12)20-15(19)16(5-2,6-3)14(17)18/h12-13H,4-11H2,1-3H3,(H,17,18).
What are the key properties of 2-ethyl-2-(4-propylcyclohexyl)oxycarbonylbutanoic acid?
2-ethyl-2-(4-propylcyclohexyl)oxycarbonylbutanoic acid has a molecular weight of 284.40 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(4-propylcyclohexyl)oxycarbonylbutanoic acid is sourced from PubChem (CID 54174573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).