ethyl 4-(4-hexylcyclohexanecarbonyl)oxybenzoate

C22H32O4 — CID 3905446

IUPACethyl 4-(4-hexylcyclohexanecarbonyl)oxybenzoate
SMILESCCCCCCC1CCC(C(=O)Oc2ccc(C(=O)OCC)cc2)CC1
InChIInChI=1S/C22H32O4/c1-3-5-6-7-8-17-9-11-19(12-10-17)22(24)26-20-15-13-18(14-16-20)21(23)25-4-2/h13-17,19H,3-12H2,1-2H3
InChIKeyIQICIABYJSFWLO-UHFFFAOYSA-N
MW360.49 g/mol
LogP5.55
Rot. Bonds9

About ethyl 4-(4-hexylcyclohexanecarbonyl)oxybenzoate

ethyl 4-(4-hexylcyclohexanecarbonyl)oxybenzoate (PubChem CID 3905446) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is ethyl 4-(4-hexylcyclohexanecarbonyl)oxybenzoate.

Molecular Properties

Compound Nameethyl 4-(4-hexylcyclohexanecarbonyl)oxybenzoate
PubChem CID3905446
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Nameethyl 4-(4-hexylcyclohexanecarbonyl)oxybenzoate
SMILESCCCCCCC1CCC(C(=O)Oc2ccc(C(=O)OCC)cc2)CC1
InChIInChI=1S/C22H32O4/c1-3-5-6-7-8-17-9-11-19(12-10-17)22(24)26-20-15-13-18(14-16-20)21(23)25-4-2/h13-17,19H,3-12H2,1-2H3
InChIKeyIQICIABYJSFWLO-UHFFFAOYSA-N
XLogP5.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-hexylcyclohexanecarbonyl)oxybenzoate?
The IUPAC name of ethyl 4-(4-hexylcyclohexanecarbonyl)oxybenzoate (CID 3905446) is ethyl 4-(4-hexylcyclohexanecarbonyl)oxybenzoate.
What is the SMILES notation for ethyl 4-(4-hexylcyclohexanecarbonyl)oxybenzoate?
The canonical SMILES for ethyl 4-(4-hexylcyclohexanecarbonyl)oxybenzoate is CCCCCCC1CCC(C(=O)Oc2ccc(C(=O)OCC)cc2)CC1.
What is the InChIKey of ethyl 4-(4-hexylcyclohexanecarbonyl)oxybenzoate?
The InChIKey is IQICIABYJSFWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-3-5-6-7-8-17-9-11-19(12-10-17)22(24)26-20-15-13-18(14-16-20)21(23)25-4-2/h13-17,19H,3-12H2,1-2H3.
What are the key properties of ethyl 4-(4-hexylcyclohexanecarbonyl)oxybenzoate?
ethyl 4-(4-hexylcyclohexanecarbonyl)oxybenzoate has a molecular weight of 360.49 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-hexylcyclohexanecarbonyl)oxybenzoate is sourced from PubChem (CID 3905446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).