4,4-dimethyloxane-3-carboxylic acid

C8H14O3 — CID 83669967

IUPAC4,4-dimethyloxane-3-carboxylic acid
SMILESCC1(C)CCOCC1C(=O)O
InChIInChI=1S/C8H14O3/c1-8(2)3-4-11-5-6(8)7(9)10/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyRWHKVTARHOJTPL-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.13
Rot. Bonds1

About 4,4-dimethyloxane-3-carboxylic acid

4,4-dimethyloxane-3-carboxylic acid (PubChem CID 83669967) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 4,4-dimethyloxane-3-carboxylic acid.

Molecular Properties

Compound Name4,4-dimethyloxane-3-carboxylic acid
PubChem CID83669967
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name4,4-dimethyloxane-3-carboxylic acid
SMILESCC1(C)CCOCC1C(=O)O
InChIInChI=1S/C8H14O3/c1-8(2)3-4-11-5-6(8)7(9)10/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyRWHKVTARHOJTPL-UHFFFAOYSA-N
XLogP1.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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 4,4-dimethyloxane-3-carboxylic acid?
The IUPAC name of 4,4-dimethyloxane-3-carboxylic acid (CID 83669967) is 4,4-dimethyloxane-3-carboxylic acid.
What is the SMILES notation for 4,4-dimethyloxane-3-carboxylic acid?
The canonical SMILES for 4,4-dimethyloxane-3-carboxylic acid is CC1(C)CCOCC1C(=O)O.
What is the InChIKey of 4,4-dimethyloxane-3-carboxylic acid?
The InChIKey is RWHKVTARHOJTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-8(2)3-4-11-5-6(8)7(9)10/h6H,3-5H2,1-2H3,(H,9,10).
What are the key properties of 4,4-dimethyloxane-3-carboxylic acid?
4,4-dimethyloxane-3-carboxylic acid has a molecular weight of 158.20 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyloxane-3-carboxylic acid is sourced from PubChem (CID 83669967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).