[2-acetyloxy-4-[4-(3,4-dimethylphenyl)cyclohexyl]phenyl] acetate

C24H28O4 — CID 58348902

IUPAC[2-acetyloxy-4-[4-(3,4-dimethylphenyl)cyclohexyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2CCC(c3ccc(C)c(C)c3)CC2)cc1OC(C)=O
InChIInChI=1S/C24H28O4/c1-15-5-6-21(13-16(15)2)19-7-9-20(10-8-19)22-11-12-23(27-17(3)25)24(14-22)28-18(4)26/h5-6,11-14,19-20H,7-10H2,1-4H3
InChIKeyRJBSISLYUDBYCI-UHFFFAOYSA-N
MW380.48 g/mol
LogP5.60
Rot. Bonds4

About [2-acetyloxy-4-[4-(3,4-dimethylphenyl)cyclohexyl]phenyl] acetate

[2-acetyloxy-4-[4-(3,4-dimethylphenyl)cyclohexyl]phenyl] acetate (PubChem CID 58348902) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is [2-acetyloxy-4-[4-(3,4-dimethylphenyl)cyclohexyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[4-(3,4-dimethylphenyl)cyclohexyl]phenyl] acetate
PubChem CID58348902
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name[2-acetyloxy-4-[4-(3,4-dimethylphenyl)cyclohexyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2CCC(c3ccc(C)c(C)c3)CC2)cc1OC(C)=O
InChIInChI=1S/C24H28O4/c1-15-5-6-21(13-16(15)2)19-7-9-20(10-8-19)22-11-12-23(27-17(3)25)24(14-22)28-18(4)26/h5-6,11-14,19-20H,7-10H2,1-4H3
InChIKeyRJBSISLYUDBYCI-UHFFFAOYSA-N
XLogP5.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.60
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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[4-(3,4-dimethylphenyl)cyclohexyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[4-(3,4-dimethylphenyl)cyclohexyl]phenyl] acetate (CID 58348902) is [2-acetyloxy-4-[4-(3,4-dimethylphenyl)cyclohexyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[4-(3,4-dimethylphenyl)cyclohexyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[4-(3,4-dimethylphenyl)cyclohexyl]phenyl] acetate is CC(=O)Oc1ccc(C2CCC(c3ccc(C)c(C)c3)CC2)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[4-(3,4-dimethylphenyl)cyclohexyl]phenyl] acetate?
The InChIKey is RJBSISLYUDBYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4/c1-15-5-6-21(13-16(15)2)19-7-9-20(10-8-19)22-11-12-23(27-17(3)25)24(14-22)28-18(4)26/h5-6,11-14,19-20H,7-10H2,1-4H3.
What are the key properties of [2-acetyloxy-4-[4-(3,4-dimethylphenyl)cyclohexyl]phenyl] acetate?
[2-acetyloxy-4-[4-(3,4-dimethylphenyl)cyclohexyl]phenyl] acetate has a molecular weight of 380.48 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[4-(3,4-dimethylphenyl)cyclohexyl]phenyl] acetate is sourced from PubChem (CID 58348902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).