3,3-dimethyloxane-4-carboxylic acid

C8H14O3 — CID 82415773

IUPAC3,3-dimethyloxane-4-carboxylic acid
SMILESCC1(C)COCCC1C(=O)O
InChIInChI=1S/C8H14O3/c1-8(2)5-11-4-3-6(8)7(9)10/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyPGXKELLNBXKENP-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.13
Rot. Bonds1

About 3,3-dimethyloxane-4-carboxylic acid

3,3-dimethyloxane-4-carboxylic acid (PubChem CID 82415773) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3,3-dimethyloxane-4-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyloxane-4-carboxylic acid
PubChem CID82415773
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name3,3-dimethyloxane-4-carboxylic acid
SMILESCC1(C)COCCC1C(=O)O
InChIInChI=1S/C8H14O3/c1-8(2)5-11-4-3-6(8)7(9)10/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyPGXKELLNBXKENP-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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Related Compounds

Oxane-4-carboxylic acid
CID 219302
2-Methyl-2-(oxan-4-yl)propanoic acid
CID 66888595
4-Methyloxane-4-carboxylic acid
CID 11571820
3-Methyloxane-4-carboxylic acid
CID 55300763
4-(Propan-2-yl)oxane-4-carboxylic acid
CID 57797497
4-Ethyloxane-4-carboxylic acid
CID 62905587
4-(2-Methoxyethyl)tetrahydro-2h-pyran-4-carboxylic acid
CID 62906798
2-(3-Methyltetrahydro-2H-pyran-3-yl)acetic Acid
CID 83815592
4-(1,1-Difluoroethyl)oxane-4-carboxylic acid
CID 84773053
4-Cyclopropyloxane-4-carboxylic acid
CID 75355393
4-(2-Fluoroethyl)oxane-4-carboxylic acid
CID 80695924
3-Methyl-3-(oxan-4-yl)butanoic acid
CID 81003885

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyloxane-4-carboxylic acid?
The IUPAC name of 3,3-dimethyloxane-4-carboxylic acid (CID 82415773) is 3,3-dimethyloxane-4-carboxylic acid.
What is the SMILES notation for 3,3-dimethyloxane-4-carboxylic acid?
The canonical SMILES for 3,3-dimethyloxane-4-carboxylic acid is CC1(C)COCCC1C(=O)O.
What is the InChIKey of 3,3-dimethyloxane-4-carboxylic acid?
The InChIKey is PGXKELLNBXKENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-8(2)5-11-4-3-6(8)7(9)10/h6H,3-5H2,1-2H3,(H,9,10).
What are the key properties of 3,3-dimethyloxane-4-carboxylic acid?
3,3-dimethyloxane-4-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 3,3-dimethyloxane-4-carboxylic acid is sourced from PubChem (CID 82415773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).