ethyl 2-(cyclohexanecarbonyloxy)benzoate

C16H20O4 — CID 151472911

IUPACethyl 2-(cyclohexanecarbonyloxy)benzoate
SMILESCCOC(=O)c1ccccc1OC(=O)C1CCCCC1
InChIInChI=1S/C16H20O4/c1-2-19-16(18)13-10-6-7-11-14(13)20-15(17)12-8-4-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3
InChIKeyPKVQGNWYBWTPFL-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.35
Rot. Bonds4

About ethyl 2-(cyclohexanecarbonyloxy)benzoate

ethyl 2-(cyclohexanecarbonyloxy)benzoate (PubChem CID 151472911) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is ethyl 2-(cyclohexanecarbonyloxy)benzoate.

Molecular Properties

Compound Nameethyl 2-(cyclohexanecarbonyloxy)benzoate
PubChem CID151472911
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Nameethyl 2-(cyclohexanecarbonyloxy)benzoate
SMILESCCOC(=O)c1ccccc1OC(=O)C1CCCCC1
InChIInChI=1S/C16H20O4/c1-2-19-16(18)13-10-6-7-11-14(13)20-15(17)12-8-4-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3
InChIKeyPKVQGNWYBWTPFL-UHFFFAOYSA-N
XLogP3.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexanol;diethyl benzene-1,2-dicarboxylate
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2-[2-(cyclohexanecarbonyloxy)phenyl]acetic acid
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(2-ethoxycarbonylphenoxy)carbonyloxy-hydroxy-oxophosphanium
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclohexanecarbonyloxy)benzoate?
The IUPAC name of ethyl 2-(cyclohexanecarbonyloxy)benzoate (CID 151472911) is ethyl 2-(cyclohexanecarbonyloxy)benzoate.
What is the SMILES notation for ethyl 2-(cyclohexanecarbonyloxy)benzoate?
The canonical SMILES for ethyl 2-(cyclohexanecarbonyloxy)benzoate is CCOC(=O)c1ccccc1OC(=O)C1CCCCC1.
What is the InChIKey of ethyl 2-(cyclohexanecarbonyloxy)benzoate?
The InChIKey is PKVQGNWYBWTPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-2-19-16(18)13-10-6-7-11-14(13)20-15(17)12-8-4-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3.
What are the key properties of ethyl 2-(cyclohexanecarbonyloxy)benzoate?
ethyl 2-(cyclohexanecarbonyloxy)benzoate has a molecular weight of 276.33 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclohexanecarbonyloxy)benzoate is sourced from PubChem (CID 151472911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).