4-propan-2-yloxolane-2-carboxylic acid

C8H14O3 — CID 168754895

IUPAC4-propan-2-yloxolane-2-carboxylic acid
SMILESCC(C)C1COC(C(=O)O)C1
InChIInChI=1S/C8H14O3/c1-5(2)6-3-7(8(9)10)11-4-6/h5-7H,3-4H2,1-2H3,(H,9,10)
InChIKeyRESKOHKWHWSNSH-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.13
Rot. Bonds2

About 4-propan-2-yloxolane-2-carboxylic acid

4-propan-2-yloxolane-2-carboxylic acid (PubChem CID 168754895) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 4-propan-2-yloxolane-2-carboxylic acid.

Molecular Properties

Compound Name4-propan-2-yloxolane-2-carboxylic acid
PubChem CID168754895
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name4-propan-2-yloxolane-2-carboxylic acid
SMILESCC(C)C1COC(C(=O)O)C1
InChIInChI=1S/C8H14O3/c1-5(2)6-3-7(8(9)10)11-4-6/h5-7H,3-4H2,1-2H3,(H,9,10)
InChIKeyRESKOHKWHWSNSH-UHFFFAOYSA-N
XLogP1.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxolane-2-carboxylic acid?
The IUPAC name of 4-propan-2-yloxolane-2-carboxylic acid (CID 168754895) is 4-propan-2-yloxolane-2-carboxylic acid.
What is the SMILES notation for 4-propan-2-yloxolane-2-carboxylic acid?
The canonical SMILES for 4-propan-2-yloxolane-2-carboxylic acid is CC(C)C1COC(C(=O)O)C1.
What is the InChIKey of 4-propan-2-yloxolane-2-carboxylic acid?
The InChIKey is RESKOHKWHWSNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-5(2)6-3-7(8(9)10)11-4-6/h5-7H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 4-propan-2-yloxolane-2-carboxylic acid?
4-propan-2-yloxolane-2-carboxylic acid has a molecular weight of 158.20 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxolane-2-carboxylic acid is sourced from PubChem (CID 168754895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).