(3-hydroxy-2,2-dimethylpropyl) 4-hydroxy-3,5-dimethylbenzoate

C14H20O4 — CID 102314733

IUPAC(3-hydroxy-2,2-dimethylpropyl) 4-hydroxy-3,5-dimethylbenzoate
SMILESCc1cc(C(=O)OCC(C)(C)CO)cc(C)c1O
InChIInChI=1S/C14H20O4/c1-9-5-11(6-10(2)12(9)16)13(17)18-8-14(3,4)7-15/h5-6,15-16H,7-8H2,1-4H3
InChIKeyFNHUVMCCQPQLPH-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.18
Rot. Bonds4

About (3-hydroxy-2,2-dimethylpropyl) 4-hydroxy-3,5-dimethylbenzoate

(3-hydroxy-2,2-dimethylpropyl) 4-hydroxy-3,5-dimethylbenzoate (PubChem CID 102314733) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethylpropyl) 4-hydroxy-3,5-dimethylbenzoate.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethylpropyl) 4-hydroxy-3,5-dimethylbenzoate
PubChem CID102314733
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(3-hydroxy-2,2-dimethylpropyl) 4-hydroxy-3,5-dimethylbenzoate
SMILESCc1cc(C(=O)OCC(C)(C)CO)cc(C)c1O
InChIInChI=1S/C14H20O4/c1-9-5-11(6-10(2)12(9)16)13(17)18-8-14(3,4)7-15/h5-6,15-16H,7-8H2,1-4H3
InChIKeyFNHUVMCCQPQLPH-UHFFFAOYSA-N
XLogP2.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 4-hydroxy-3,5-dimethylbenzoate
CID 70849133
3-O-[(Z)-4-[3-(3-hydroxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-4-oxobut-2-enoyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,3-dicarboxylate
CID 87754879
4-(3-hydroxy-2,2-dimethylpropyl)-2,6-dimethylphenol
CID 19088213
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid
CID 171258273
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid;hydrochloride
CID 171258274
[2-(dimethylamino)-2-methylpropyl] 3,5-dimethylbenzoate
CID 71391256
3-[3-(3-methoxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropoxy]carbonyl-5-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethyl-3-oxopropoxy]carbonylbenzoic acid
CID 121474293
4-[3-(4-carboxybenzoyl)oxy-2,2-dimethylpropoxy]carbonylbenzoate
CID 22561503
(3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate
CID 141227956
[2-(formyloxymethyl)-2-methyl-3-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate;5-methylbenzene-1,2,3-triol
CID 166464395
4-O-[3-[ethoxy-[3-[4-(3-methoxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-2,2-dimethylpropoxy]phosphoryl]oxy-2,2-dimethylpropyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,4-dicarboxylate
CID 21350518

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2-dimethylpropyl) 4-hydroxy-3,5-dimethylbenzoate?
The IUPAC name of (3-hydroxy-2,2-dimethylpropyl) 4-hydroxy-3,5-dimethylbenzoate (CID 102314733) is (3-hydroxy-2,2-dimethylpropyl) 4-hydroxy-3,5-dimethylbenzoate.
What is the SMILES notation for (3-hydroxy-2,2-dimethylpropyl) 4-hydroxy-3,5-dimethylbenzoate?
The canonical SMILES for (3-hydroxy-2,2-dimethylpropyl) 4-hydroxy-3,5-dimethylbenzoate is Cc1cc(C(=O)OCC(C)(C)CO)cc(C)c1O.
What is the InChIKey of (3-hydroxy-2,2-dimethylpropyl) 4-hydroxy-3,5-dimethylbenzoate?
The InChIKey is FNHUVMCCQPQLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9-5-11(6-10(2)12(9)16)13(17)18-8-14(3,4)7-15/h5-6,15-16H,7-8H2,1-4H3.
What are the key properties of (3-hydroxy-2,2-dimethylpropyl) 4-hydroxy-3,5-dimethylbenzoate?
(3-hydroxy-2,2-dimethylpropyl) 4-hydroxy-3,5-dimethylbenzoate has a molecular weight of 252.31 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethylpropyl) 4-hydroxy-3,5-dimethylbenzoate is sourced from PubChem (CID 102314733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).