2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid

C9H14O4 — CID 23202100

IUPAC2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid
SMILESCC1(C)OC2CCC(C(=O)O)C2O1
InChIInChI=1S/C9H14O4/c1-9(2)12-6-4-3-5(8(10)11)7(6)13-9/h5-7H,3-4H2,1-2H3,(H,10,11)
InChIKeyIGQJYIBHFMGZKO-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.00
Rot. Bonds1

About 2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid

2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid (PubChem CID 23202100) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid
PubChem CID23202100
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid
SMILESCC1(C)OC2CCC(C(=O)O)C2O1
InChIInChI=1S/C9H14O4/c1-9(2)12-6-4-3-5(8(10)11)7(6)13-9/h5-7H,3-4H2,1-2H3,(H,10,11)
InChIKeyIGQJYIBHFMGZKO-UHFFFAOYSA-N
XLogP1.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1,4-Dioxaspiro[4.4]nonane-7-carboxylic acid
CID 21467222
ethyl (4S,6R)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate
CID 134832447
(1R,7R)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
CID 134856055
(3aS,4R,6S,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbaldehyde
CID 134895150
tert-butyl (3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate
CID 134916602
(1S,2S,6R,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
CID 638737
1,4-Dioxaspiro[4.4]nonane-7,9-dicarboxylic acid
CID 10889293
ethyl 2-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate
CID 11042480
ethyl 2-[(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate
CID 11107108
(1R,2R,6S,7R)-4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
CID 11138066
4,4-Dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-one
CID 15585938
Mibogipekoevkl-zxzzcxtasa-
CID 21574821

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid (CID 23202100) is 2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid is CC1(C)OC2CCC(C(=O)O)C2O1.
What is the InChIKey of 2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid?
The InChIKey is IGQJYIBHFMGZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2)12-6-4-3-5(8(10)11)7(6)13-9/h5-7H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid?
2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylic acid is sourced from PubChem (CID 23202100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).