methyl 4-(4-chlorophenyl)-3-hydroxy-3-methyl-2-propan-2-ylbutanoate

C15H21ClO3 — CID 114081535

IUPACmethyl 4-(4-chlorophenyl)-3-hydroxy-3-methyl-2-propan-2-ylbutanoate
SMILESCOC(=O)C(C(C)C)C(C)(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClO3/c1-10(2)13(14(17)19-4)15(3,18)9-11-5-7-12(16)8-6-11/h5-8,10,13,18H,9H2,1-4H3
InChIKeyRSYAHOOWFFWKJS-UHFFFAOYSA-N
MW284.78 g/mol
LogP3.08
Rot. Bonds5

About methyl 4-(4-chlorophenyl)-3-hydroxy-3-methyl-2-propan-2-ylbutanoate

methyl 4-(4-chlorophenyl)-3-hydroxy-3-methyl-2-propan-2-ylbutanoate (PubChem CID 114081535) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-3-hydroxy-3-methyl-2-propan-2-ylbutanoate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-3-hydroxy-3-methyl-2-propan-2-ylbutanoate
PubChem CID114081535
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Namemethyl 4-(4-chlorophenyl)-3-hydroxy-3-methyl-2-propan-2-ylbutanoate
SMILESCOC(=O)C(C(C)C)C(C)(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClO3/c1-10(2)13(14(17)19-4)15(3,18)9-11-5-7-12(16)8-6-11/h5-8,10,13,18H,9H2,1-4H3
InChIKeyRSYAHOOWFFWKJS-UHFFFAOYSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
1-(4-chlorophenyl)-2,3-dimethylpentan-2-ol
CID 60918368
methyl 3-hydroxy-3-methyl-2-propan-2-ylpentanoate
CID 62395625
(2R)-2-amino-N-[1-(4-chlorophenyl)-2-methylpropan-2-yl]propanamide
CID 163242373
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylbutanoate
CID 16625987
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl 2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoate
CID 25020809
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60638078
methyl 3-hydroxy-3-[4-(2-methylpropyl)phenyl]-2-propan-2-ylbutanoate
CID 62395639
(2S)-3-(4-chlorophenyl)-2-hydroxy-2-methylpropanoic acid
CID 130693679
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate
CID 58866289

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-3-hydroxy-3-methyl-2-propan-2-ylbutanoate?
The IUPAC name of methyl 4-(4-chlorophenyl)-3-hydroxy-3-methyl-2-propan-2-ylbutanoate (CID 114081535) is methyl 4-(4-chlorophenyl)-3-hydroxy-3-methyl-2-propan-2-ylbutanoate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-3-hydroxy-3-methyl-2-propan-2-ylbutanoate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-3-hydroxy-3-methyl-2-propan-2-ylbutanoate is COC(=O)C(C(C)C)C(C)(O)Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-3-hydroxy-3-methyl-2-propan-2-ylbutanoate?
The InChIKey is RSYAHOOWFFWKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO3/c1-10(2)13(14(17)19-4)15(3,18)9-11-5-7-12(16)8-6-11/h5-8,10,13,18H,9H2,1-4H3.
What are the key properties of methyl 4-(4-chlorophenyl)-3-hydroxy-3-methyl-2-propan-2-ylbutanoate?
methyl 4-(4-chlorophenyl)-3-hydroxy-3-methyl-2-propan-2-ylbutanoate has a molecular weight of 284.78 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-3-hydroxy-3-methyl-2-propan-2-ylbutanoate is sourced from PubChem (CID 114081535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).