2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylic acid

C11H18O3S — CID 57111242

IUPAC2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCC1(CC2C(C(=O)O)C2(C)C)OCCS1
InChIInChI=1S/C11H18O3S/c1-10(2)7(8(10)9(12)13)6-11(3)14-4-5-15-11/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyJLZBWIKZZGMLBS-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.21
Rot. Bonds3

About 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 57111242) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylic acid
PubChem CID57111242
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Name2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCC1(CC2C(C(=O)O)C2(C)C)OCCS1
InChIInChI=1S/C11H18O3S/c1-10(2)7(8(10)9(12)13)6-11(3)14-4-5-15-11/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyJLZBWIKZZGMLBS-UHFFFAOYSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylic acid (CID 57111242) is 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylic acid is CC1(CC2C(C(=O)O)C2(C)C)OCCS1.
What is the InChIKey of 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is JLZBWIKZZGMLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-10(2)7(8(10)9(12)13)6-11(3)14-4-5-15-11/h7-8H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 230.33 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2-methyl-1,3-oxathiolan-2-yl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 57111242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).