7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one

C9H12O3 — CID 85408430

IUPAC7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
SMILESCCC1OC2(C)C=CC(=O)C1O2
InChIInChI=1S/C9H12O3/c1-3-7-8-6(10)4-5-9(2,11-7)12-8/h4-5,7-8H,3H2,1-2H3
InChIKeyQSZHWQOHULROCA-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.04
Rot. Bonds1

About 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one

7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 85408430) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
PubChem CID85408430
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
SMILESCCC1OC2(C)C=CC(=O)C1O2
InChIInChI=1S/C9H12O3/c1-3-7-8-6(10)4-5-9(2,11-7)12-8/h4-5,7-8H,3H2,1-2H3
InChIKeyQSZHWQOHULROCA-UHFFFAOYSA-N
XLogP1.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,6aR)-2,2-dimethyl-2H,3aH,4H,6aH-cyclopenta(d)(1,3)dioxol-4-one
CID 10997245
(3aS,6aS)-3a,6a-dihydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-one
CID 10154155
(3aR,7aS)-2,2-Dimethyl-3a,4-dihydrobenzo[d][1,3]dioxol-5(7aH)-one
CID 12403840
1,3-Benzodioxol-5(4H)-one, 3a,7a-dihydro-2,2-dimethyl-, cis-
CID 10329700
(3aS,7aS)-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10866727
2,2-dimethyl-3aH-cyclopenta[d][1,3]dioxol-4(6aH)-one
CID 13700992
7,7-Dimethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 44324183
(1R,5R)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 11126469
(1S,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
CID 11126662
ethyl (Z)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11299489
(3aS,7aS)-2,2-dimethyl-5,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 130765230
ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate
CID 138967706

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one (CID 85408430) is 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one is CCC1OC2(C)C=CC(=O)C1O2.
What is the InChIKey of 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is QSZHWQOHULROCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-7-8-6(10)4-5-9(2,11-7)12-8/h4-5,7-8H,3H2,1-2H3.
What are the key properties of 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one?
7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 168.19 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 85408430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).