3-methyl-3,5,6,6a-tetrahydrocyclopenta[c]dioxole

C7H10O2 — CID 13113763

IUPAC3-methyl-3,5,6,6a-tetrahydrocyclopenta[c]dioxole
SMILESCC1OOC2CCC=C12
InChIInChI=1S/C7H10O2/c1-5-6-3-2-4-7(6)9-8-5/h3,5,7H,2,4H2,1H3
InChIKeyWPVFDEUMNLMHID-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.43
Rot. Bonds

About 3-methyl-3,5,6,6a-tetrahydrocyclopenta[c]dioxole

3-methyl-3,5,6,6a-tetrahydrocyclopenta[c]dioxole (PubChem CID 13113763) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 3-methyl-3,5,6,6a-tetrahydrocyclopenta[c]dioxole.

Molecular Properties

Compound Name3-methyl-3,5,6,6a-tetrahydrocyclopenta[c]dioxole
PubChem CID13113763
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name3-methyl-3,5,6,6a-tetrahydrocyclopenta[c]dioxole
SMILESCC1OOC2CCC=C12
InChIInChI=1S/C7H10O2/c1-5-6-3-2-4-7(6)9-8-5/h3,5,7H,2,4H2,1H3
InChIKeyWPVFDEUMNLMHID-UHFFFAOYSA-N
XLogP1.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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5-methylbicyclo[4.1.0]hept-1-ene
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2-cyclobutyl-6-methylcyclohex-2-en-1-amine
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(1R)-1-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 100929671
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1,5-dimethylcyclohexene
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trimethyl-(2-trimethylsilyl-3,4-dihydro-2H-pyran-6-yl)silane
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(3R,6aR)-3-tert-butyl-1-methyl-3,5,6,6a-tetrahydrocyclopenta[c][1,2]oxazole
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(5S)-5-methylcyclohexen-1-amine
CID 163541060

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,5,6,6a-tetrahydrocyclopenta[c]dioxole?
The IUPAC name of 3-methyl-3,5,6,6a-tetrahydrocyclopenta[c]dioxole (CID 13113763) is 3-methyl-3,5,6,6a-tetrahydrocyclopenta[c]dioxole.
What is the SMILES notation for 3-methyl-3,5,6,6a-tetrahydrocyclopenta[c]dioxole?
The canonical SMILES for 3-methyl-3,5,6,6a-tetrahydrocyclopenta[c]dioxole is CC1OOC2CCC=C12.
What is the InChIKey of 3-methyl-3,5,6,6a-tetrahydrocyclopenta[c]dioxole?
The InChIKey is WPVFDEUMNLMHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-5-6-3-2-4-7(6)9-8-5/h3,5,7H,2,4H2,1H3.
What are the key properties of 3-methyl-3,5,6,6a-tetrahydrocyclopenta[c]dioxole?
3-methyl-3,5,6,6a-tetrahydrocyclopenta[c]dioxole has a molecular weight of 126.15 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,5,6,6a-tetrahydrocyclopenta[c]dioxole is sourced from PubChem (CID 13113763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).