[3-acetyloxy-5-methyl-2-(3-methylcyclohex-2-en-1-yl)phenyl] acetate

C18H22O4 — CID 155118823

IUPAC[3-acetyloxy-5-methyl-2-(3-methylcyclohex-2-en-1-yl)phenyl] acetate
SMILESCC(=O)Oc1cc(C)cc(OC(C)=O)c1C1C=C(C)CCC1
InChIInChI=1S/C18H22O4/c1-11-6-5-7-15(8-11)18-16(21-13(3)19)9-12(2)10-17(18)22-14(4)20/h8-10,15H,5-7H2,1-4H3
InChIKeyYMIOKIXSPABDJH-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.06
Rot. Bonds3

About [3-acetyloxy-5-methyl-2-(3-methylcyclohex-2-en-1-yl)phenyl] acetate

[3-acetyloxy-5-methyl-2-(3-methylcyclohex-2-en-1-yl)phenyl] acetate (PubChem CID 155118823) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is [3-acetyloxy-5-methyl-2-(3-methylcyclohex-2-en-1-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-5-methyl-2-(3-methylcyclohex-2-en-1-yl)phenyl] acetate
PubChem CID155118823
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name[3-acetyloxy-5-methyl-2-(3-methylcyclohex-2-en-1-yl)phenyl] acetate
SMILESCC(=O)Oc1cc(C)cc(OC(C)=O)c1C1C=C(C)CCC1
InChIInChI=1S/C18H22O4/c1-11-6-5-7-15(8-11)18-16(21-13(3)19)9-12(2)10-17(18)22-14(4)20/h8-10,15H,5-7H2,1-4H3
InChIKeyYMIOKIXSPABDJH-UHFFFAOYSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.06
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 [3-acetyloxy-5-methyl-2-(3-methylcyclohex-2-en-1-yl)phenyl] acetate?
The IUPAC name of [3-acetyloxy-5-methyl-2-(3-methylcyclohex-2-en-1-yl)phenyl] acetate (CID 155118823) is [3-acetyloxy-5-methyl-2-(3-methylcyclohex-2-en-1-yl)phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-5-methyl-2-(3-methylcyclohex-2-en-1-yl)phenyl] acetate?
The canonical SMILES for [3-acetyloxy-5-methyl-2-(3-methylcyclohex-2-en-1-yl)phenyl] acetate is CC(=O)Oc1cc(C)cc(OC(C)=O)c1C1C=C(C)CCC1.
What is the InChIKey of [3-acetyloxy-5-methyl-2-(3-methylcyclohex-2-en-1-yl)phenyl] acetate?
The InChIKey is YMIOKIXSPABDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-11-6-5-7-15(8-11)18-16(21-13(3)19)9-12(2)10-17(18)22-14(4)20/h8-10,15H,5-7H2,1-4H3.
What are the key properties of [3-acetyloxy-5-methyl-2-(3-methylcyclohex-2-en-1-yl)phenyl] acetate?
[3-acetyloxy-5-methyl-2-(3-methylcyclohex-2-en-1-yl)phenyl] acetate has a molecular weight of 302.37 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-methyl-2-(3-methylcyclohex-2-en-1-yl)phenyl] acetate is sourced from PubChem (CID 155118823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).