4-(1-hydroxy-2-methylpropan-2-yl)oxycarbonylbenzoic acid

C12H14O5 — CID 175119193

IUPAC4-(1-hydroxy-2-methylpropan-2-yl)oxycarbonylbenzoic acid
SMILESCC(C)(CO)OC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H14O5/c1-12(2,7-13)17-11(16)9-5-3-8(4-6-9)10(14)15/h3-6,13H,7H2,1-2H3,(H,14,15)
InChIKeyYHHDZXZZCBGFRF-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.31
Rot. Bonds4

About 4-(1-hydroxy-2-methylpropan-2-yl)oxycarbonylbenzoic acid

4-(1-hydroxy-2-methylpropan-2-yl)oxycarbonylbenzoic acid (PubChem CID 175119193) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-(1-hydroxy-2-methylpropan-2-yl)oxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-(1-hydroxy-2-methylpropan-2-yl)oxycarbonylbenzoic acid
PubChem CID175119193
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name4-(1-hydroxy-2-methylpropan-2-yl)oxycarbonylbenzoic acid
SMILESCC(C)(CO)OC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H14O5/c1-12(2,7-13)17-11(16)9-5-3-8(4-6-9)10(14)15/h3-6,13H,7H2,1-2H3,(H,14,15)
InChIKeyYHHDZXZZCBGFRF-UHFFFAOYSA-N
XLogP1.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
(2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol
CID 157479267
4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid
CID 67409597
4-[1,1-bis[(2-aminophenyl)sulfanyl]ethoxycarbonyl]benzoic acid
CID 139432975
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
CID 67391169
CID 67391169
2,4,4-trimethylpentan-2-yl 4-methoxybenzoate
CID 139665811
terephthalic acid
CID 160582437
2-hydroperoxy-2-methylpropane;terephthalic acid
CID 160701504

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-2-methylpropan-2-yl)oxycarbonylbenzoic acid?
The IUPAC name of 4-(1-hydroxy-2-methylpropan-2-yl)oxycarbonylbenzoic acid (CID 175119193) is 4-(1-hydroxy-2-methylpropan-2-yl)oxycarbonylbenzoic acid.
What is the SMILES notation for 4-(1-hydroxy-2-methylpropan-2-yl)oxycarbonylbenzoic acid?
The canonical SMILES for 4-(1-hydroxy-2-methylpropan-2-yl)oxycarbonylbenzoic acid is CC(C)(CO)OC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(1-hydroxy-2-methylpropan-2-yl)oxycarbonylbenzoic acid?
The InChIKey is YHHDZXZZCBGFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-12(2,7-13)17-11(16)9-5-3-8(4-6-9)10(14)15/h3-6,13H,7H2,1-2H3,(H,14,15).
What are the key properties of 4-(1-hydroxy-2-methylpropan-2-yl)oxycarbonylbenzoic acid?
4-(1-hydroxy-2-methylpropan-2-yl)oxycarbonylbenzoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-2-methylpropan-2-yl)oxycarbonylbenzoic acid is sourced from PubChem (CID 175119193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).