2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate

C15H25FO3 — CID 144796029

IUPAC2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate
SMILESCC.CC(C)(C)C.COC(=O)c1ccc(O)c(F)c1
InChIInChI=1S/C8H7FO3.C5H12.C2H6/c1-12-8(11)5-2-3-7(10)6(9)4-5;1-5(2,3)4;1-2/h2-4,10H,1H3;1-4H3;1-2H3
InChIKeyLCWRWQPJSJQBBH-UHFFFAOYSA-N
MW272.36 g/mol
LogP4.40
Rot. Bonds1

About 2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate

2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate (PubChem CID 144796029) has the molecular formula C15H25FO3 and a molecular weight of 272.36 g/mol. Its IUPAC name is 2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate.

Molecular Properties

Compound Name2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate
PubChem CID144796029
Molecular FormulaC15H25FO3
Molecular Weight272.36 g/mol
Exact Mass272.18
IUPAC Name2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate
SMILESCC.CC(C)(C)C.COC(=O)c1ccc(O)c(F)c1
InChIInChI=1S/C8H7FO3.C5H12.C2H6/c1-12-8(11)5-2-3-7(10)6(9)4-5;1-5(2,3)4;1-2/h2-4,10H,1H3;1-4H3;1-2H3
InChIKeyLCWRWQPJSJQBBH-UHFFFAOYSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
methyl 4-chloro-3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
CID 107685484
methyl 4-(5-bromo-2-hydroxyphenyl)-3-fluorobenzoate
CID 156807219
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
methyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
CID 107685353
(2-fluoro-4-methoxycarbonylphenyl)-trimethylazanium
CID 59847662
methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride
CID 46786076
4-(2-fluoro-4-methoxycarbonylphenyl)benzoic acid
CID 53218416
methyl 3-fluoro-5-hydroxy-4-methylbenzoate
CID 55265589
methyl 3-fluoro-4-isocyanobenzoate
CID 55265438
methyl 3-fluoro-4-prop-1-en-2-ylbenzoate
CID 118196123

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate?
The IUPAC name of 2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate (CID 144796029) is 2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate.
What is the SMILES notation for 2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate?
The canonical SMILES for 2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate is CC.CC(C)(C)C.COC(=O)c1ccc(O)c(F)c1.
What is the InChIKey of 2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate?
The InChIKey is LCWRWQPJSJQBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO3.C5H12.C2H6/c1-12-8(11)5-2-3-7(10)6(9)4-5;1-5(2,3)4;1-2/h2-4,10H,1H3;1-4H3;1-2H3.
What are the key properties of 2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate?
2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate has a molecular weight of 272.36 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;ethane;methyl 3-fluoro-4-hydroxybenzoate is sourced from PubChem (CID 144796029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).