4-(4,4-dimethylpentyl)oxane-4-carboxylic acid

C13H24O3 — CID 58052435

IUPAC4-(4,4-dimethylpentyl)oxane-4-carboxylic acid
SMILESCC(C)(C)CCCC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H24O3/c1-12(2,3)5-4-6-13(11(14)15)7-9-16-10-8-13/h4-10H2,1-3H3,(H,14,15)
InChIKeyQNAUWKJWSAQHIW-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.08
Rot. Bonds4

About 4-(4,4-dimethylpentyl)oxane-4-carboxylic acid

4-(4,4-dimethylpentyl)oxane-4-carboxylic acid (PubChem CID 58052435) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 4-(4,4-dimethylpentyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(4,4-dimethylpentyl)oxane-4-carboxylic acid
PubChem CID58052435
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name4-(4,4-dimethylpentyl)oxane-4-carboxylic acid
SMILESCC(C)(C)CCCC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H24O3/c1-12(2,3)5-4-6-13(11(14)15)7-9-16-10-8-13/h4-10H2,1-3H3,(H,14,15)
InChIKeyQNAUWKJWSAQHIW-UHFFFAOYSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylpentyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(4,4-dimethylpentyl)oxane-4-carboxylic acid (CID 58052435) is 4-(4,4-dimethylpentyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(4,4-dimethylpentyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(4,4-dimethylpentyl)oxane-4-carboxylic acid is CC(C)(C)CCCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(4,4-dimethylpentyl)oxane-4-carboxylic acid?
The InChIKey is QNAUWKJWSAQHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-12(2,3)5-4-6-13(11(14)15)7-9-16-10-8-13/h4-10H2,1-3H3,(H,14,15).
What are the key properties of 4-(4,4-dimethylpentyl)oxane-4-carboxylic acid?
4-(4,4-dimethylpentyl)oxane-4-carboxylic acid has a molecular weight of 228.33 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpentyl)oxane-4-carboxylic acid is sourced from PubChem (CID 58052435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).