(4-hydroxy-3,3-dimethylbutyl) 2,6-dimethylbenzoate

C15H22O3 — CID 135339120

IUPAC(4-hydroxy-3,3-dimethylbutyl) 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OCCC(C)(C)CO
InChIInChI=1S/C15H22O3/c1-11-6-5-7-12(2)13(11)14(17)18-9-8-15(3,4)10-16/h5-7,16H,8-10H2,1-4H3
InChIKeySMRKHUKEMRIUQH-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.87
Rot. Bonds5

About (4-hydroxy-3,3-dimethylbutyl) 2,6-dimethylbenzoate

(4-hydroxy-3,3-dimethylbutyl) 2,6-dimethylbenzoate (PubChem CID 135339120) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4-hydroxy-3,3-dimethylbutyl) 2,6-dimethylbenzoate.

Molecular Properties

Compound Name(4-hydroxy-3,3-dimethylbutyl) 2,6-dimethylbenzoate
PubChem CID135339120
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4-hydroxy-3,3-dimethylbutyl) 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OCCC(C)(C)CO
InChIInChI=1S/C15H22O3/c1-11-6-5-7-12(2)13(11)14(17)18-9-8-15(3,4)10-16/h5-7,16H,8-10H2,1-4H3
InChIKeySMRKHUKEMRIUQH-UHFFFAOYSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,6-dimethylbenzoate
CID 520807
2,2,3,3-tetramethylbutyl 2,6-dimethylbenzoate
CID 142470082
bis(3,3-dimethylhexyl) 3-phenylbenzene-1,2-dicarboxylate
CID 141439516
3,3-dimethylbutyl 2-fluoro-3-methylbenzoate
CID 81478597
ethyl 2-(2-hydroxyethoxy)-6-methylbenzoate
CID 10585223
propyl 2-fluoro-6-methylbenzoate
CID 135122544
(3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate
CID 102978979
3,3-dimethylbutyl 2-amino-6-ethoxybenzoate
CID 81414040
2-propan-2-yloxyethyl 2-amino-6-methylbenzoate
CID 61308511
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
bis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate
CID 71346717
3-[2-[2-(3-hydroxy-2,2-dimethylpropyl)sulfanyl-6-methylphenyl]-3-methylphenyl]sulfanyl-2,2-dimethylpropan-1-ol
CID 139688649

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3,3-dimethylbutyl) 2,6-dimethylbenzoate?
The IUPAC name of (4-hydroxy-3,3-dimethylbutyl) 2,6-dimethylbenzoate (CID 135339120) is (4-hydroxy-3,3-dimethylbutyl) 2,6-dimethylbenzoate.
What is the SMILES notation for (4-hydroxy-3,3-dimethylbutyl) 2,6-dimethylbenzoate?
The canonical SMILES for (4-hydroxy-3,3-dimethylbutyl) 2,6-dimethylbenzoate is Cc1cccc(C)c1C(=O)OCCC(C)(C)CO.
What is the InChIKey of (4-hydroxy-3,3-dimethylbutyl) 2,6-dimethylbenzoate?
The InChIKey is SMRKHUKEMRIUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-11-6-5-7-12(2)13(11)14(17)18-9-8-15(3,4)10-16/h5-7,16H,8-10H2,1-4H3.
What are the key properties of (4-hydroxy-3,3-dimethylbutyl) 2,6-dimethylbenzoate?
(4-hydroxy-3,3-dimethylbutyl) 2,6-dimethylbenzoate has a molecular weight of 250.34 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,3-dimethylbutyl) 2,6-dimethylbenzoate is sourced from PubChem (CID 135339120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).