cyclohexyl 4-(cyclohexanecarbonyl)-3-(prop-2-enoyloxymethyl)benzoate

C24H30O5 — CID 58162427

IUPACcyclohexyl 4-(cyclohexanecarbonyl)-3-(prop-2-enoyloxymethyl)benzoate
SMILESC=CC(=O)OCc1cc(C(=O)OC2CCCCC2)ccc1C(=O)C1CCCCC1
InChIInChI=1S/C24H30O5/c1-2-22(25)28-16-19-15-18(24(27)29-20-11-7-4-8-12-20)13-14-21(19)23(26)17-9-5-3-6-10-17/h2,13-15,17,20H,1,3-12,16H2
InChIKeyABQCXRDLYWMYBQ-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.17
Rot. Bonds7

About cyclohexyl 4-(cyclohexanecarbonyl)-3-(prop-2-enoyloxymethyl)benzoate

cyclohexyl 4-(cyclohexanecarbonyl)-3-(prop-2-enoyloxymethyl)benzoate (PubChem CID 58162427) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is cyclohexyl 4-(cyclohexanecarbonyl)-3-(prop-2-enoyloxymethyl)benzoate.

Molecular Properties

Compound Namecyclohexyl 4-(cyclohexanecarbonyl)-3-(prop-2-enoyloxymethyl)benzoate
PubChem CID58162427
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Namecyclohexyl 4-(cyclohexanecarbonyl)-3-(prop-2-enoyloxymethyl)benzoate
SMILESC=CC(=O)OCc1cc(C(=O)OC2CCCCC2)ccc1C(=O)C1CCCCC1
InChIInChI=1S/C24H30O5/c1-2-22(25)28-16-19-15-18(24(27)29-20-11-7-4-8-12-20)13-14-21(19)23(26)17-9-5-3-6-10-17/h2,13-15,17,20H,1,3-12,16H2
InChIKeyABQCXRDLYWMYBQ-UHFFFAOYSA-N
XLogP5.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(cyclohexanecarbonyl)-3-(prop-2-enoyloxymethyl)benzoate?
The IUPAC name of cyclohexyl 4-(cyclohexanecarbonyl)-3-(prop-2-enoyloxymethyl)benzoate (CID 58162427) is cyclohexyl 4-(cyclohexanecarbonyl)-3-(prop-2-enoyloxymethyl)benzoate.
What is the SMILES notation for cyclohexyl 4-(cyclohexanecarbonyl)-3-(prop-2-enoyloxymethyl)benzoate?
The canonical SMILES for cyclohexyl 4-(cyclohexanecarbonyl)-3-(prop-2-enoyloxymethyl)benzoate is C=CC(=O)OCc1cc(C(=O)OC2CCCCC2)ccc1C(=O)C1CCCCC1.
What is the InChIKey of cyclohexyl 4-(cyclohexanecarbonyl)-3-(prop-2-enoyloxymethyl)benzoate?
The InChIKey is ABQCXRDLYWMYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5/c1-2-22(25)28-16-19-15-18(24(27)29-20-11-7-4-8-12-20)13-14-21(19)23(26)17-9-5-3-6-10-17/h2,13-15,17,20H,1,3-12,16H2.
What are the key properties of cyclohexyl 4-(cyclohexanecarbonyl)-3-(prop-2-enoyloxymethyl)benzoate?
cyclohexyl 4-(cyclohexanecarbonyl)-3-(prop-2-enoyloxymethyl)benzoate has a molecular weight of 398.50 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(cyclohexanecarbonyl)-3-(prop-2-enoyloxymethyl)benzoate is sourced from PubChem (CID 58162427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).