(3,4,5-trimethylcyclopenta-1,3-dien-1-yl) acetate

C10H14O2 — CID 138976903

IUPAC(3,4,5-trimethylcyclopenta-1,3-dien-1-yl) acetate
SMILESCC(=O)OC1=CC(C)=C(C)C1C
InChIInChI=1S/C10H14O2/c1-6-5-10(12-9(4)11)8(3)7(6)2/h5,8H,1-4H3
InChIKeyCFISLFRHEHXQOO-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.42
Rot. Bonds1

About (3,4,5-trimethylcyclopenta-1,3-dien-1-yl) acetate

(3,4,5-trimethylcyclopenta-1,3-dien-1-yl) acetate (PubChem CID 138976903) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3,4,5-trimethylcyclopenta-1,3-dien-1-yl) acetate.

Molecular Properties

Compound Name(3,4,5-trimethylcyclopenta-1,3-dien-1-yl) acetate
PubChem CID138976903
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3,4,5-trimethylcyclopenta-1,3-dien-1-yl) acetate
SMILESCC(=O)OC1=CC(C)=C(C)C1C
InChIInChI=1S/C10H14O2/c1-6-5-10(12-9(4)11)8(3)7(6)2/h5,8H,1-4H3
InChIKeyCFISLFRHEHXQOO-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-5-oxo-2H-furan-3-yl) acetate
CID 14526742
(3,7-dimethoxy-4-methylcyclohepta-1,3,5-trien-1-yl) acetate
CID 142859283
(3-oxo-2-azabicyclo[2.2.0]hex-5-en-5-yl) acetate
CID 13163113
(2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate
CID 139619204
[(1R,4R)-5-oxo-2-bicyclo[2.2.2]oct-2-enyl] acetate
CID 45276364
(1,6-dimethyl-3-oxo-3a,6,7,7a-tetrahydro-1H-2-benzofuran-5-yl) acetate
CID 144795396
(4-acetyloxy-2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl) acetate
CID 70465341
(2,3,4,5,6-pentamethylphenyl) acetate
CID 12655239
(6-methyl-2-oxopyran-3-yl) acetate
CID 123886346
(4-methylphenyl) acetate;zinc
CID 159589232
[(2R,3S,4S)-5-acetyloxy-3-methyl-2-propan-2-yl-3,4-dihydro-2H-pyran-4-yl] acetate
CID 160780876
ethyl (6S)-2-acetyloxybicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 66902478

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethylcyclopenta-1,3-dien-1-yl) acetate?
The IUPAC name of (3,4,5-trimethylcyclopenta-1,3-dien-1-yl) acetate (CID 138976903) is (3,4,5-trimethylcyclopenta-1,3-dien-1-yl) acetate.
What is the SMILES notation for (3,4,5-trimethylcyclopenta-1,3-dien-1-yl) acetate?
The canonical SMILES for (3,4,5-trimethylcyclopenta-1,3-dien-1-yl) acetate is CC(=O)OC1=CC(C)=C(C)C1C.
What is the InChIKey of (3,4,5-trimethylcyclopenta-1,3-dien-1-yl) acetate?
The InChIKey is CFISLFRHEHXQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-5-10(12-9(4)11)8(3)7(6)2/h5,8H,1-4H3.
What are the key properties of (3,4,5-trimethylcyclopenta-1,3-dien-1-yl) acetate?
(3,4,5-trimethylcyclopenta-1,3-dien-1-yl) acetate has a molecular weight of 166.22 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethylcyclopenta-1,3-dien-1-yl) acetate is sourced from PubChem (CID 138976903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).