methyl 2-[4-(4-chloro-4-hydroxybutyl)phenyl]-2-methylpropanoate

C15H21ClO3 — CID 57073145

IUPACmethyl 2-[4-(4-chloro-4-hydroxybutyl)phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(CCCC(O)Cl)cc1
InChIInChI=1S/C15H21ClO3/c1-15(2,14(18)19-3)12-9-7-11(8-10-12)5-4-6-13(16)17/h7-10,13,17H,4-6H2,1-3H3
InChIKeyVUTSHJXRIUJSOH-UHFFFAOYSA-N
MW284.78 g/mol
LogP3.02
Rot. Bonds6

About methyl 2-[4-(4-chloro-4-hydroxybutyl)phenyl]-2-methylpropanoate

methyl 2-[4-(4-chloro-4-hydroxybutyl)phenyl]-2-methylpropanoate (PubChem CID 57073145) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is methyl 2-[4-(4-chloro-4-hydroxybutyl)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chloro-4-hydroxybutyl)phenyl]-2-methylpropanoate
PubChem CID57073145
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Namemethyl 2-[4-(4-chloro-4-hydroxybutyl)phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(CCCC(O)Cl)cc1
InChIInChI=1S/C15H21ClO3/c1-15(2,14(18)19-3)12-9-7-11(8-10-12)5-4-6-13(16)17/h7-10,13,17H,4-6H2,1-3H3
InChIKeyVUTSHJXRIUJSOH-UHFFFAOYSA-N
XLogP3.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-butylphenyl)-2-methylpropanoate
CID 67631955
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid
CID 156541712
methyl 2-methyl-2-[4-(methylaminomethyl)phenyl]propanoate
CID 143449159
ethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate
CID 142893315
ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate
CID 70583800
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 156541484
methyl 2-methyl-2-[4-(2-methyl-3-oxoprop-2-enyl)phenyl]propanoate
CID 141326598
methyl 2-methyl-2-(4-sulfanylphenyl)propanoate
CID 69138846
4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid
CID 122032650
methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid
CID 160807405
methyl 2-[4-(methoxymethoxy)phenyl]-2-methylpropanoate
CID 172804788
tert-butyl (2R,6S)-4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate
CID 25224206

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chloro-4-hydroxybutyl)phenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-(4-chloro-4-hydroxybutyl)phenyl]-2-methylpropanoate (CID 57073145) is methyl 2-[4-(4-chloro-4-hydroxybutyl)phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-(4-chloro-4-hydroxybutyl)phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-(4-chloro-4-hydroxybutyl)phenyl]-2-methylpropanoate is COC(=O)C(C)(C)c1ccc(CCCC(O)Cl)cc1.
What is the InChIKey of methyl 2-[4-(4-chloro-4-hydroxybutyl)phenyl]-2-methylpropanoate?
The InChIKey is VUTSHJXRIUJSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO3/c1-15(2,14(18)19-3)12-9-7-11(8-10-12)5-4-6-13(16)17/h7-10,13,17H,4-6H2,1-3H3.
What are the key properties of methyl 2-[4-(4-chloro-4-hydroxybutyl)phenyl]-2-methylpropanoate?
methyl 2-[4-(4-chloro-4-hydroxybutyl)phenyl]-2-methylpropanoate has a molecular weight of 284.78 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-chloro-4-hydroxybutyl)phenyl]-2-methylpropanoate is sourced from PubChem (CID 57073145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).