(2-acetyloxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) benzoate

C19H22O5 — CID 22922447

IUPAC(2-acetyloxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) benzoate
SMILESCC(=O)OC1C=C(C)C(=O)CC(C)(C)C1OC(=O)c1ccccc1
InChIInChI=1S/C19H22O5/c1-12-10-16(23-13(2)20)17(19(3,4)11-15(12)21)24-18(22)14-8-6-5-7-9-14/h5-10,16-17H,11H2,1-4H3
InChIKeyHKLAPVUWXAYRFJ-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.09
Rot. Bonds3

About (2-acetyloxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) benzoate

(2-acetyloxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) benzoate (PubChem CID 22922447) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is (2-acetyloxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) benzoate.

Molecular Properties

Compound Name(2-acetyloxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) benzoate
PubChem CID22922447
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name(2-acetyloxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) benzoate
SMILESCC(=O)OC1C=C(C)C(=O)CC(C)(C)C1OC(=O)c1ccccc1
InChIInChI=1S/C19H22O5/c1-12-10-16(23-13(2)20)17(19(3,4)11-15(12)21)24-18(22)14-8-6-5-7-9-14/h5-10,16-17H,11H2,1-4H3
InChIKeyHKLAPVUWXAYRFJ-UHFFFAOYSA-N
XLogP3.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7-acetyloxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) benzoate
CID 22922363
(7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 4-hydroxybenzoate
CID 22922395
(7-hydroxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) 2-methoxybenzoate
CID 22922405
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
(3-methoxy-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) benzoate
CID 10108166
(3-methyl-6-oxocyclohex-2-en-1-yl) benzoate
CID 71399062
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate
CID 11567702
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(1R,4S,5S)-3-acetyloxy-4-benzoyloxy-5-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl] benzoate
CID 156571665
[(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 101241843

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) benzoate?
The IUPAC name of (2-acetyloxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) benzoate (CID 22922447) is (2-acetyloxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) benzoate.
What is the SMILES notation for (2-acetyloxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) benzoate?
The canonical SMILES for (2-acetyloxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) benzoate is CC(=O)OC1C=C(C)C(=O)CC(C)(C)C1OC(=O)c1ccccc1.
What is the InChIKey of (2-acetyloxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) benzoate?
The InChIKey is HKLAPVUWXAYRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5/c1-12-10-16(23-13(2)20)17(19(3,4)11-15(12)21)24-18(22)14-8-6-5-7-9-14/h5-10,16-17H,11H2,1-4H3.
What are the key properties of (2-acetyloxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) benzoate?
(2-acetyloxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) benzoate has a molecular weight of 330.38 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) benzoate is sourced from PubChem (CID 22922447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).