[3,5,5-trimethyl-4-[(E,3E)-3-(4-oxocyclohept-2-en-1-ylidene)but-1-enyl]cyclohex-3-en-1-yl] acetate

C22H30O3 — CID 102574608

IUPAC[3,5,5-trimethyl-4-[(E,3E)-3-(4-oxocyclohept-2-en-1-ylidene)but-1-enyl]cyclohex-3-en-1-yl] acetate
SMILESCC(=O)OC1CC(C)=C(/C=C/C(C)=C2/C=CC(=O)CCC2)C(C)(C)C1
InChIInChI=1S/C22H30O3/c1-15(18-7-6-8-19(24)11-10-18)9-12-21-16(2)13-20(25-17(3)23)14-22(21,4)5/h9-12,20H,6-8,13-14H2,1-5H3/b12-9+,18-15+
InChIKeyLUDOPKUSEDELIL-FPIZNTTDSA-N
MW342.48 g/mol
LogP5.24
Rot. Bonds3

About [3,5,5-trimethyl-4-[(E,3E)-3-(4-oxocyclohept-2-en-1-ylidene)but-1-enyl]cyclohex-3-en-1-yl] acetate

[3,5,5-trimethyl-4-[(E,3E)-3-(4-oxocyclohept-2-en-1-ylidene)but-1-enyl]cyclohex-3-en-1-yl] acetate (PubChem CID 102574608) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is [3,5,5-trimethyl-4-[(E,3E)-3-(4-oxocyclohept-2-en-1-ylidene)but-1-enyl]cyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[3,5,5-trimethyl-4-[(E,3E)-3-(4-oxocyclohept-2-en-1-ylidene)but-1-enyl]cyclohex-3-en-1-yl] acetate
PubChem CID102574608
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name[3,5,5-trimethyl-4-[(E,3E)-3-(4-oxocyclohept-2-en-1-ylidene)but-1-enyl]cyclohex-3-en-1-yl] acetate
SMILESCC(=O)OC1CC(C)=C(/C=C/C(C)=C2/C=CC(=O)CCC2)C(C)(C)C1
InChIInChI=1S/C22H30O3/c1-15(18-7-6-8-19(24)11-10-18)9-12-21-16(2)13-20(25-17(3)23)14-22(21,4)5/h9-12,20H,6-8,13-14H2,1-5H3/b12-9+,18-15+
InChIKeyLUDOPKUSEDELIL-FPIZNTTDSA-N
XLogP5.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,5,5-trimethyl-4-[(E,3E)-3-(4-oxocyclohept-2-en-1-ylidene)but-1-enyl]cyclohex-3-en-1-yl] acetate?
The IUPAC name of [3,5,5-trimethyl-4-[(E,3E)-3-(4-oxocyclohept-2-en-1-ylidene)but-1-enyl]cyclohex-3-en-1-yl] acetate (CID 102574608) is [3,5,5-trimethyl-4-[(E,3E)-3-(4-oxocyclohept-2-en-1-ylidene)but-1-enyl]cyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [3,5,5-trimethyl-4-[(E,3E)-3-(4-oxocyclohept-2-en-1-ylidene)but-1-enyl]cyclohex-3-en-1-yl] acetate?
The canonical SMILES for [3,5,5-trimethyl-4-[(E,3E)-3-(4-oxocyclohept-2-en-1-ylidene)but-1-enyl]cyclohex-3-en-1-yl] acetate is CC(=O)OC1CC(C)=C(/C=C/C(C)=C2/C=CC(=O)CCC2)C(C)(C)C1.
What is the InChIKey of [3,5,5-trimethyl-4-[(E,3E)-3-(4-oxocyclohept-2-en-1-ylidene)but-1-enyl]cyclohex-3-en-1-yl] acetate?
The InChIKey is LUDOPKUSEDELIL-FPIZNTTDSA-N. The full InChI is InChI=1S/C22H30O3/c1-15(18-7-6-8-19(24)11-10-18)9-12-21-16(2)13-20(25-17(3)23)14-22(21,4)5/h9-12,20H,6-8,13-14H2,1-5H3/b12-9+,18-15+.
What are the key properties of [3,5,5-trimethyl-4-[(E,3E)-3-(4-oxocyclohept-2-en-1-ylidene)but-1-enyl]cyclohex-3-en-1-yl] acetate?
[3,5,5-trimethyl-4-[(E,3E)-3-(4-oxocyclohept-2-en-1-ylidene)but-1-enyl]cyclohex-3-en-1-yl] acetate has a molecular weight of 342.48 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5,5-trimethyl-4-[(E,3E)-3-(4-oxocyclohept-2-en-1-ylidene)but-1-enyl]cyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 102574608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).