5-acetyl-4,5,6,6a-tetrahydro-3aH-pentalene-1,3-dione

C10H12O3 — CID 159855060

IUPAC5-acetyl-4,5,6,6a-tetrahydro-3aH-pentalene-1,3-dione
SMILESCC(=O)C1CC2C(=O)CC(=O)C2C1
InChIInChI=1S/C10H12O3/c1-5(11)6-2-7-8(3-6)10(13)4-9(7)12/h6-8H,2-4H2,1H3
InChIKeyBLRGOLVBZGPVRC-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.76
Rot. Bonds1

About 5-acetyl-4,5,6,6a-tetrahydro-3aH-pentalene-1,3-dione

5-acetyl-4,5,6,6a-tetrahydro-3aH-pentalene-1,3-dione (PubChem CID 159855060) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 5-acetyl-4,5,6,6a-tetrahydro-3aH-pentalene-1,3-dione.

Molecular Properties

Compound Name5-acetyl-4,5,6,6a-tetrahydro-3aH-pentalene-1,3-dione
PubChem CID159855060
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name5-acetyl-4,5,6,6a-tetrahydro-3aH-pentalene-1,3-dione
SMILESCC(=O)C1CC2C(=O)CC(=O)C2C1
InChIInChI=1S/C10H12O3/c1-5(11)6-2-7-8(3-6)10(13)4-9(7)12/h6-8H,2-4H2,1H3
InChIKeyBLRGOLVBZGPVRC-UHFFFAOYSA-N
XLogP0.76
TPSA51.21 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 ≤ 50.76
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

bicyclo[3.1.0]hexane-2,4-dione;hydrochloride
CID 143148645
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tricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
CID 141160354
3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione;ethane
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dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate
CID 135297796
3-acetyl-5-hydroxycyclohexane-1-carboxylic acid
CID 89200827
5-acetyl-8,10-dioxo-9-azabicyclo[5.3.1]undecane-3-carboxamide
CID 130433020
(2S,4S)-2-acetyl-4-methylspiro[4.5]deca-6,9-dien-8-one
CID 56837720
4-acetylcyclohexane-1-carbonyl chloride
CID 118944130
2-acetylcycloheptane-1,3-dione
CID 15535129
3,5-dimethylidene-3a,4,4a,7a,8,8a-hexahydro-s-indacene-1,7-dione
CID 144517588

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4,5,6,6a-tetrahydro-3aH-pentalene-1,3-dione?
The IUPAC name of 5-acetyl-4,5,6,6a-tetrahydro-3aH-pentalene-1,3-dione (CID 159855060) is 5-acetyl-4,5,6,6a-tetrahydro-3aH-pentalene-1,3-dione.
What is the SMILES notation for 5-acetyl-4,5,6,6a-tetrahydro-3aH-pentalene-1,3-dione?
The canonical SMILES for 5-acetyl-4,5,6,6a-tetrahydro-3aH-pentalene-1,3-dione is CC(=O)C1CC2C(=O)CC(=O)C2C1.
What is the InChIKey of 5-acetyl-4,5,6,6a-tetrahydro-3aH-pentalene-1,3-dione?
The InChIKey is BLRGOLVBZGPVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-5(11)6-2-7-8(3-6)10(13)4-9(7)12/h6-8H,2-4H2,1H3.
What are the key properties of 5-acetyl-4,5,6,6a-tetrahydro-3aH-pentalene-1,3-dione?
5-acetyl-4,5,6,6a-tetrahydro-3aH-pentalene-1,3-dione has a molecular weight of 180.20 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4,5,6,6a-tetrahydro-3aH-pentalene-1,3-dione is sourced from PubChem (CID 159855060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).