3a-(2,2-dimethoxyethyl)-3,4,6,6a-tetrahydro-2H-pentalene-1,5-dione

C12H18O4 — CID 554398

IUPAC3a-(2,2-dimethoxyethyl)-3,4,6,6a-tetrahydro-2H-pentalene-1,5-dione
SMILESCOC(CC12CCC(=O)C1CC(=O)C2)OC
InChIInChI=1S/C12H18O4/c1-15-11(16-2)7-12-4-3-10(14)9(12)5-8(13)6-12/h9,11H,3-7H2,1-2H3
InChIKeyVCBGLUUVCHNGDE-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.32
Rot. Bonds4

About 3a-(2,2-dimethoxyethyl)-3,4,6,6a-tetrahydro-2H-pentalene-1,5-dione

3a-(2,2-dimethoxyethyl)-3,4,6,6a-tetrahydro-2H-pentalene-1,5-dione (PubChem CID 554398) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3a-(2,2-dimethoxyethyl)-3,4,6,6a-tetrahydro-2H-pentalene-1,5-dione.

Molecular Properties

Compound Name3a-(2,2-dimethoxyethyl)-3,4,6,6a-tetrahydro-2H-pentalene-1,5-dione
PubChem CID554398
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3a-(2,2-dimethoxyethyl)-3,4,6,6a-tetrahydro-2H-pentalene-1,5-dione
SMILESCOC(CC12CCC(=O)C1CC(=O)C2)OC
InChIInChI=1S/C12H18O4/c1-15-11(16-2)7-12-4-3-10(14)9(12)5-8(13)6-12/h9,11H,3-7H2,1-2H3
InChIKeyVCBGLUUVCHNGDE-UHFFFAOYSA-N
XLogP1.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S,3aR,9aR)-1-(2,2-dimethoxyethyl)-2,3,3a,4,6,7,8,9a-octahydro-1H-cyclopenta[8]annulene-5,9-dione
CID 102056657
(2R)-2-[(1S,2S)-2-(dimethoxymethyl)-4,4-dimethylcyclopentyl]-2,5-dimethylcyclopentan-1-one
CID 154720459
(3aS,4S,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one
CID 162402683
(3aS,4R,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one
CID 162402684
Ethyl 2-oxooctahydropentalene-3a-carboxylate
CID 10976404
methyl 2,5-dioxo-3,4,6,6a-tetrahydro-1H-pentalene-3a-carboxylate
CID 53824337
ethyl (3aR)-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate
CID 121222282
Ethyl 6-oxo-1,2,3,4,5,6a-hexahydropentalene-3a-carboxylate
CID 156694055
methyl 2-[(3aR,6aS)-3,6-dioxo-2,4,5,6a-tetrahydro-1H-pentalen-3a-yl]acetate
CID 10353052
ethyl (3aR,6aR)-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate
CID 12409318
2-(Dimethoxymethyl)-2-methyl-3-(2-oxopropyl)cyclopentan-1-one
CID 13287700
ethyl (3aS,6aR)-5-oxo-1,2,3,4,6,6a-hexahydropentalene-3a-carboxylate
CID 86313567

Frequently Asked Questions

What is the IUPAC name of 3a-(2,2-dimethoxyethyl)-3,4,6,6a-tetrahydro-2H-pentalene-1,5-dione?
The IUPAC name of 3a-(2,2-dimethoxyethyl)-3,4,6,6a-tetrahydro-2H-pentalene-1,5-dione (CID 554398) is 3a-(2,2-dimethoxyethyl)-3,4,6,6a-tetrahydro-2H-pentalene-1,5-dione.
What is the SMILES notation for 3a-(2,2-dimethoxyethyl)-3,4,6,6a-tetrahydro-2H-pentalene-1,5-dione?
The canonical SMILES for 3a-(2,2-dimethoxyethyl)-3,4,6,6a-tetrahydro-2H-pentalene-1,5-dione is COC(CC12CCC(=O)C1CC(=O)C2)OC.
What is the InChIKey of 3a-(2,2-dimethoxyethyl)-3,4,6,6a-tetrahydro-2H-pentalene-1,5-dione?
The InChIKey is VCBGLUUVCHNGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-15-11(16-2)7-12-4-3-10(14)9(12)5-8(13)6-12/h9,11H,3-7H2,1-2H3.
What are the key properties of 3a-(2,2-dimethoxyethyl)-3,4,6,6a-tetrahydro-2H-pentalene-1,5-dione?
3a-(2,2-dimethoxyethyl)-3,4,6,6a-tetrahydro-2H-pentalene-1,5-dione has a molecular weight of 226.27 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(2,2-dimethoxyethyl)-3,4,6,6a-tetrahydro-2H-pentalene-1,5-dione is sourced from PubChem (CID 554398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).