8-propan-2-yl-3-oxabicyclo[3.2.1]oct-1(7)-ene-2,4-dione

C10H12O3 — CID 163627485

IUPAC8-propan-2-yl-3-oxabicyclo[3.2.1]oct-1(7)-ene-2,4-dione
SMILESCC(C)C1C2=CCC1C(=O)OC2=O
InChIInChI=1S/C10H12O3/c1-5(2)8-6-3-4-7(8)10(12)13-9(6)11/h3,5,7-8H,4H2,1-2H3
InChIKeyHTGCWVMEWLKCAH-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.29
Rot. Bonds1

About 8-propan-2-yl-3-oxabicyclo[3.2.1]oct-1(7)-ene-2,4-dione

8-propan-2-yl-3-oxabicyclo[3.2.1]oct-1(7)-ene-2,4-dione (PubChem CID 163627485) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 8-propan-2-yl-3-oxabicyclo[3.2.1]oct-1(7)-ene-2,4-dione.

Molecular Properties

Compound Name8-propan-2-yl-3-oxabicyclo[3.2.1]oct-1(7)-ene-2,4-dione
PubChem CID163627485
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name8-propan-2-yl-3-oxabicyclo[3.2.1]oct-1(7)-ene-2,4-dione
SMILESCC(C)C1C2=CCC1C(=O)OC2=O
InChIInChI=1S/C10H12O3/c1-5(2)8-6-3-4-7(8)10(12)13-9(6)11/h3,5,7-8H,4H2,1-2H3
InChIKeyHTGCWVMEWLKCAH-UHFFFAOYSA-N
XLogP1.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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(3S,8S)-3,8-di(propan-2-yl)-3,4,7,8-tetrahydrooxonine-2,9-dione
CID 91112711
5-(dimethoxymethylsilyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
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(4S,9S)-4,9-di(propan-2-yl)-2,11-dioxabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraene-3,10-dione
CID 70274927
(3aS,7aS)-5-trimethylsilyl-7,7a-dihydro-3aH-2-benzofuran-1,3,4-trione
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3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
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CID 98116545
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CID 102399160
(3S,4S)-4-(2-hydroxypropan-2-yl)-3-propan-2-yloxolan-2-one
CID 10081129
1-(4-chlorophenyl)-4-propan-2-yl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one
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Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yl-3-oxabicyclo[3.2.1]oct-1(7)-ene-2,4-dione?
The IUPAC name of 8-propan-2-yl-3-oxabicyclo[3.2.1]oct-1(7)-ene-2,4-dione (CID 163627485) is 8-propan-2-yl-3-oxabicyclo[3.2.1]oct-1(7)-ene-2,4-dione.
What is the SMILES notation for 8-propan-2-yl-3-oxabicyclo[3.2.1]oct-1(7)-ene-2,4-dione?
The canonical SMILES for 8-propan-2-yl-3-oxabicyclo[3.2.1]oct-1(7)-ene-2,4-dione is CC(C)C1C2=CCC1C(=O)OC2=O.
What is the InChIKey of 8-propan-2-yl-3-oxabicyclo[3.2.1]oct-1(7)-ene-2,4-dione?
The InChIKey is HTGCWVMEWLKCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-5(2)8-6-3-4-7(8)10(12)13-9(6)11/h3,5,7-8H,4H2,1-2H3.
What are the key properties of 8-propan-2-yl-3-oxabicyclo[3.2.1]oct-1(7)-ene-2,4-dione?
8-propan-2-yl-3-oxabicyclo[3.2.1]oct-1(7)-ene-2,4-dione has a molecular weight of 180.20 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yl-3-oxabicyclo[3.2.1]oct-1(7)-ene-2,4-dione is sourced from PubChem (CID 163627485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).