2,2,5-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one

C9H12O3 — CID 18341653

IUPAC2,2,5-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1=CC2OC(C)(C)OC2C1=O
InChIInChI=1S/C9H12O3/c1-5-4-6-8(7(5)10)12-9(2,3)11-6/h4,6,8H,1-3H3
InChIKeyCSYGAUFNXAFIAE-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.04
Rot. Bonds

About 2,2,5-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one

2,2,5-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one (PubChem CID 18341653) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2,2,5-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name2,2,5-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
PubChem CID18341653
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2,2,5-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
SMILESCC1=CC2OC(C)(C)OC2C1=O
InChIInChI=1S/C9H12O3/c1-5-4-6-8(7(5)10)12-9(2,3)11-6/h4,6,8H,1-3H3
InChIKeyCSYGAUFNXAFIAE-UHFFFAOYSA-N
XLogP1.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The IUPAC name of 2,2,5-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one (CID 18341653) is 2,2,5-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one.
What is the SMILES notation for 2,2,5-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The canonical SMILES for 2,2,5-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one is CC1=CC2OC(C)(C)OC2C1=O.
What is the InChIKey of 2,2,5-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
The InChIKey is CSYGAUFNXAFIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-4-6-8(7(5)10)12-9(2,3)11-6/h4,6,8H,1-3H3.
What are the key properties of 2,2,5-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one?
2,2,5-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one has a molecular weight of 168.19 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one is sourced from PubChem (CID 18341653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).