cyclohexyl 1-(4-acetyloxyphenyl)cyclooct-4-ene-1-carboxylate

C23H30O4 — CID 57293705

IUPACcyclohexyl 1-(4-acetyloxyphenyl)cyclooct-4-ene-1-carboxylate
SMILESCC(=O)Oc1ccc(C2(C(=O)OC3CCCCC3)CCC=CCCC2)cc1
InChIInChI=1S/C23H30O4/c1-18(24)26-21-14-12-19(13-15-21)23(16-8-3-2-4-9-17-23)22(25)27-20-10-6-5-7-11-20/h2-3,12-15,20H,4-11,16-17H2,1H3
InChIKeyQGLNRJUMTMZTJP-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.25
Rot. Bonds4

About cyclohexyl 1-(4-acetyloxyphenyl)cyclooct-4-ene-1-carboxylate

cyclohexyl 1-(4-acetyloxyphenyl)cyclooct-4-ene-1-carboxylate (PubChem CID 57293705) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is cyclohexyl 1-(4-acetyloxyphenyl)cyclooct-4-ene-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl 1-(4-acetyloxyphenyl)cyclooct-4-ene-1-carboxylate
PubChem CID57293705
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Namecyclohexyl 1-(4-acetyloxyphenyl)cyclooct-4-ene-1-carboxylate
SMILESCC(=O)Oc1ccc(C2(C(=O)OC3CCCCC3)CCC=CCCC2)cc1
InChIInChI=1S/C23H30O4/c1-18(24)26-21-14-12-19(13-15-21)23(16-8-3-2-4-9-17-23)22(25)27-20-10-6-5-7-11-20/h2-3,12-15,20H,4-11,16-17H2,1H3
InChIKeyQGLNRJUMTMZTJP-UHFFFAOYSA-N
XLogP5.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 1-(4-acetyloxyphenyl)cyclooct-4-ene-1-carboxylate?
The IUPAC name of cyclohexyl 1-(4-acetyloxyphenyl)cyclooct-4-ene-1-carboxylate (CID 57293705) is cyclohexyl 1-(4-acetyloxyphenyl)cyclooct-4-ene-1-carboxylate.
What is the SMILES notation for cyclohexyl 1-(4-acetyloxyphenyl)cyclooct-4-ene-1-carboxylate?
The canonical SMILES for cyclohexyl 1-(4-acetyloxyphenyl)cyclooct-4-ene-1-carboxylate is CC(=O)Oc1ccc(C2(C(=O)OC3CCCCC3)CCC=CCCC2)cc1.
What is the InChIKey of cyclohexyl 1-(4-acetyloxyphenyl)cyclooct-4-ene-1-carboxylate?
The InChIKey is QGLNRJUMTMZTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c1-18(24)26-21-14-12-19(13-15-21)23(16-8-3-2-4-9-17-23)22(25)27-20-10-6-5-7-11-20/h2-3,12-15,20H,4-11,16-17H2,1H3.
What are the key properties of cyclohexyl 1-(4-acetyloxyphenyl)cyclooct-4-ene-1-carboxylate?
cyclohexyl 1-(4-acetyloxyphenyl)cyclooct-4-ene-1-carboxylate has a molecular weight of 370.49 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 1-(4-acetyloxyphenyl)cyclooct-4-ene-1-carboxylate is sourced from PubChem (CID 57293705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).