4-hydroxy-6-(4-methyl-2-propan-2-ylphenoxy)oxane-2-carboxylic acid

C16H22O5 — CID 164587803

IUPAC4-hydroxy-6-(4-methyl-2-propan-2-ylphenoxy)oxane-2-carboxylic acid
SMILESCc1ccc(OC2CC(O)CC(C(=O)O)O2)c(C(C)C)c1
InChIInChI=1S/C16H22O5/c1-9(2)12-6-10(3)4-5-13(12)20-15-8-11(17)7-14(21-15)16(18)19/h4-6,9,11,14-15,17H,7-8H2,1-3H3,(H,18,19)
InChIKeyXAHIXXDHXMNNTD-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.45
Rot. Bonds4

About 4-hydroxy-6-(4-methyl-2-propan-2-ylphenoxy)oxane-2-carboxylic acid

4-hydroxy-6-(4-methyl-2-propan-2-ylphenoxy)oxane-2-carboxylic acid (PubChem CID 164587803) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-hydroxy-6-(4-methyl-2-propan-2-ylphenoxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-6-(4-methyl-2-propan-2-ylphenoxy)oxane-2-carboxylic acid
PubChem CID164587803
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name4-hydroxy-6-(4-methyl-2-propan-2-ylphenoxy)oxane-2-carboxylic acid
SMILESCc1ccc(OC2CC(O)CC(C(=O)O)O2)c(C(C)C)c1
InChIInChI=1S/C16H22O5/c1-9(2)12-6-10(3)4-5-13(12)20-15-8-11(17)7-14(21-15)16(18)19/h4-6,9,11,14-15,17H,7-8H2,1-3H3,(H,18,19)
InChIKeyXAHIXXDHXMNNTD-UHFFFAOYSA-N
XLogP2.45
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166485666
(2S,4S,6S)-4-hydroxy-6-[4-methyl-2-[methyl-[4-(methylamino)pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]phenoxy]oxane-2-carboxylic acid
CID 146244748
(2S,4S)-6-[4-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]-2-hydroxyphenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 168967525
(4-methyl-2-propan-2-ylphenyl) N-methylcarbamate
CID 12953311
chloromethane;methyl (2S)-4-acetyloxy-6-(2-amino-4-methylphenoxy)oxane-2-carboxylate
CID 142482618
(2R)-4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]morpholine-2-carboxylic acid
CID 129468451
3-(2-chloro-4-methylphenoxy)cyclobutan-1-ol
CID 66343960
4-methyl-1-phenoxy-2-propan-2-ylbenzene
CID 54452186
4-methyl-2-propan-2-ylbenzoate
CID 23454400
6-[4-[[2,4-bis(formyloxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003351
3,5-dimethyl-2-(5-methyl-2-propan-2-ylphenoxy)cyclohexan-1-ol
CID 64750729
(2R)-4-[(2S)-2-(2-chloro-5-methylphenoxy)propanoyl]morpholine-2-carboxylic acid
CID 129468435

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(4-methyl-2-propan-2-ylphenoxy)oxane-2-carboxylic acid?
The IUPAC name of 4-hydroxy-6-(4-methyl-2-propan-2-ylphenoxy)oxane-2-carboxylic acid (CID 164587803) is 4-hydroxy-6-(4-methyl-2-propan-2-ylphenoxy)oxane-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-6-(4-methyl-2-propan-2-ylphenoxy)oxane-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-6-(4-methyl-2-propan-2-ylphenoxy)oxane-2-carboxylic acid is Cc1ccc(OC2CC(O)CC(C(=O)O)O2)c(C(C)C)c1.
What is the InChIKey of 4-hydroxy-6-(4-methyl-2-propan-2-ylphenoxy)oxane-2-carboxylic acid?
The InChIKey is XAHIXXDHXMNNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-9(2)12-6-10(3)4-5-13(12)20-15-8-11(17)7-14(21-15)16(18)19/h4-6,9,11,14-15,17H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 4-hydroxy-6-(4-methyl-2-propan-2-ylphenoxy)oxane-2-carboxylic acid?
4-hydroxy-6-(4-methyl-2-propan-2-ylphenoxy)oxane-2-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(4-methyl-2-propan-2-ylphenoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 164587803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).