[4-[1-(4-methoxyphenyl)-2-prop-2-enylcyclohexyl]phenyl] acetate

C24H28O3 — CID 54509211

IUPAC[4-[1-(4-methoxyphenyl)-2-prop-2-enylcyclohexyl]phenyl] acetate
SMILESC=CCC1CCCCC1(c1ccc(OC)cc1)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C24H28O3/c1-4-7-19-8-5-6-17-24(19,20-9-13-22(26-3)14-10-20)21-11-15-23(16-12-21)27-18(2)25/h4,9-16,19H,1,5-8,17H2,2-3H3
InChIKeyYHXPOUQHVDFQAS-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.67
Rot. Bonds6

About [4-[1-(4-methoxyphenyl)-2-prop-2-enylcyclohexyl]phenyl] acetate

[4-[1-(4-methoxyphenyl)-2-prop-2-enylcyclohexyl]phenyl] acetate (PubChem CID 54509211) has the molecular formula C24H28O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is [4-[1-(4-methoxyphenyl)-2-prop-2-enylcyclohexyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1-(4-methoxyphenyl)-2-prop-2-enylcyclohexyl]phenyl] acetate
PubChem CID54509211
Molecular FormulaC24H28O3
Molecular Weight364.49 g/mol
Exact Mass364.20
IUPAC Name[4-[1-(4-methoxyphenyl)-2-prop-2-enylcyclohexyl]phenyl] acetate
SMILESC=CCC1CCCCC1(c1ccc(OC)cc1)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C24H28O3/c1-4-7-19-8-5-6-17-24(19,20-9-13-22(26-3)14-10-20)21-11-15-23(16-12-21)27-18(2)25/h4,9-16,19H,1,5-8,17H2,2-3H3
InChIKeyYHXPOUQHVDFQAS-UHFFFAOYSA-N
XLogP5.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [4-[1-(4-methoxyphenyl)-2-prop-2-enylcyclohexyl]phenyl] acetate?
The IUPAC name of [4-[1-(4-methoxyphenyl)-2-prop-2-enylcyclohexyl]phenyl] acetate (CID 54509211) is [4-[1-(4-methoxyphenyl)-2-prop-2-enylcyclohexyl]phenyl] acetate.
What is the SMILES notation for [4-[1-(4-methoxyphenyl)-2-prop-2-enylcyclohexyl]phenyl] acetate?
The canonical SMILES for [4-[1-(4-methoxyphenyl)-2-prop-2-enylcyclohexyl]phenyl] acetate is C=CCC1CCCCC1(c1ccc(OC)cc1)c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[1-(4-methoxyphenyl)-2-prop-2-enylcyclohexyl]phenyl] acetate?
The InChIKey is YHXPOUQHVDFQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O3/c1-4-7-19-8-5-6-17-24(19,20-9-13-22(26-3)14-10-20)21-11-15-23(16-12-21)27-18(2)25/h4,9-16,19H,1,5-8,17H2,2-3H3.
What are the key properties of [4-[1-(4-methoxyphenyl)-2-prop-2-enylcyclohexyl]phenyl] acetate?
[4-[1-(4-methoxyphenyl)-2-prop-2-enylcyclohexyl]phenyl] acetate has a molecular weight of 364.49 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-methoxyphenyl)-2-prop-2-enylcyclohexyl]phenyl] acetate is sourced from PubChem (CID 54509211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).