[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-aminobenzoate

C19H27NO4 — CID 3876283

IUPAC[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-aminobenzoate
SMILESCC1CCC(C(C)C)C(OC(=O)COC(=O)c2ccc(N)cc2)C1
InChIInChI=1S/C19H27NO4/c1-12(2)16-9-4-13(3)10-17(16)24-18(21)11-23-19(22)14-5-7-15(20)8-6-14/h5-8,12-13,16-17H,4,9-11,20H2,1-3H3
InChIKeyKUQBKQHETRHGIG-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.43
Rot. Bonds5

About [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-aminobenzoate

[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-aminobenzoate (PubChem CID 3876283) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-aminobenzoate.

Molecular Properties

Compound Name[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-aminobenzoate
PubChem CID3876283
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-aminobenzoate
SMILESCC1CCC(C(C)C)C(OC(=O)COC(=O)c2ccc(N)cc2)C1
InChIInChI=1S/C19H27NO4/c1-12(2)16-9-4-13(3)10-17(16)24-18(21)11-23-19(22)14-5-7-15(20)8-6-14/h5-8,12-13,16-17H,4,9-11,20H2,1-3H3
InChIKeyKUQBKQHETRHGIG-UHFFFAOYSA-N
XLogP3.43
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-aminobenzoate?
The IUPAC name of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-aminobenzoate (CID 3876283) is [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-aminobenzoate.
What is the SMILES notation for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-aminobenzoate?
The canonical SMILES for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-aminobenzoate is CC1CCC(C(C)C)C(OC(=O)COC(=O)c2ccc(N)cc2)C1.
What is the InChIKey of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-aminobenzoate?
The InChIKey is KUQBKQHETRHGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-12(2)16-9-4-13(3)10-17(16)24-18(21)11-23-19(22)14-5-7-15(20)8-6-14/h5-8,12-13,16-17H,4,9-11,20H2,1-3H3.
What are the key properties of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-aminobenzoate?
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-aminobenzoate has a molecular weight of 333.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-aminobenzoate is sourced from PubChem (CID 3876283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).