2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde

C9H12O4 — CID 19000571

IUPAC2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde
SMILESCOC1(C)OC2CC=C(C=O)C2O1
InChIInChI=1S/C9H12O4/c1-9(11-2)12-7-4-3-6(5-10)8(7)13-9/h3,5,7-8H,4H2,1-2H3
InChIKeyZPSOXVISUGODJY-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.62
Rot. Bonds2

About 2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde

2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde (PubChem CID 19000571) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde.

Molecular Properties

Compound Name2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde
PubChem CID19000571
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde
SMILESCOC1(C)OC2CC=C(C=O)C2O1
InChIInChI=1S/C9H12O4/c1-9(11-2)12-7-4-3-6(5-10)8(7)13-9/h3,5,7-8H,4H2,1-2H3
InChIKeyZPSOXVISUGODJY-UHFFFAOYSA-N
XLogP0.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde
CID 10329698
(3aS,6aS)-2,2,6-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 11147943
1-(2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)ethanone
CID 11819684
(3aR,6aS)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde
CID 12179764
(3aR,6aR)-2,2,6-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 13700994
2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde
CID 19000707
(6aR)-2,2,6-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 155164891
(3AS,4S,6aR)-6-formyl-2,2-dimethyl-3a,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-4-yl acetate
CID 156441935
(4-formyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl) acetate
CID 156441936
[(3aR,4S,6aR)-5-formyl-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate
CID 10900310
[(3aR,6R,6aS)-4-formyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] methyl carbonate
CID 11333960
1,4-Dioxaspiro[4.4]non-6-ene-6-carbaldehyde
CID 12454217

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde?
The IUPAC name of 2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde (CID 19000571) is 2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde.
What is the SMILES notation for 2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde?
The canonical SMILES for 2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde is COC1(C)OC2CC=C(C=O)C2O1.
What is the InChIKey of 2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde?
The InChIKey is ZPSOXVISUGODJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-9(11-2)12-7-4-3-6(5-10)8(7)13-9/h3,5,7-8H,4H2,1-2H3.
What are the key properties of 2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde?
2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde has a molecular weight of 184.19 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-4-carbaldehyde is sourced from PubChem (CID 19000571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).