methyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate

C14H19ClO3 — CID 19864950

IUPACmethyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate
SMILESCOC(=O)CCCC(C)(C)c1cc(Cl)ccc1O
InChIInChI=1S/C14H19ClO3/c1-14(2,8-4-5-13(17)18-3)11-9-10(15)6-7-12(11)16/h6-7,9,16H,4-5,8H2,1-3H3
InChIKeyBFTLPUSMGZPLIQ-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.67
Rot. Bonds5

About methyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate

methyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate (PubChem CID 19864950) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is methyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate.

Molecular Properties

Compound Namemethyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate
PubChem CID19864950
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Namemethyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate
SMILESCOC(=O)CCCC(C)(C)c1cc(Cl)ccc1O
InChIInChI=1S/C14H19ClO3/c1-14(2,8-4-5-13(17)18-3)11-9-10(15)6-7-12(11)16/h6-7,9,16H,4-5,8H2,1-3H3
InChIKeyBFTLPUSMGZPLIQ-UHFFFAOYSA-N
XLogP3.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[3,6-dihydroxy-2-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]-5-methylhexanoate
CID 87411500
methyl 5-(3,5-ditert-butyl-2-hydroxyphenyl)-5-methylhexanoate
CID 19865079
methyl 5-(2-hydroxy-3,5-dimethylphenyl)-5-methylhexanoate
CID 19864962
methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate
CID 43377855
[2-hydroxy-5-(6-methoxy-2-methyl-6-oxohexan-2-yl)phenyl]phosphonic acid
CID 19865009
methyl 5-(6-hydroxy-3-methyl-2-sulfanylphenyl)-5-methylhexanoate
CID 19864989
methyl 5-[7-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate
CID 18986362
methyl 5-[6-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate
CID 23180142
methyl 5-[5-hydroxy-2-methoxy-4-(2-methyl-6-methylperoxy-6-oxohexan-2-yl)phenyl]-5-methylhexaneperoxoate
CID 88696830
methyl 3-[3-(5-chloro-2-hydroxyphenyl)prop-2-enylamino]propanoate
CID 118875988
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638
methyl 6-(2,4-dichlorophenyl)-6-oxohexanoate
CID 146009606

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate?
The IUPAC name of methyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate (CID 19864950) is methyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate.
What is the SMILES notation for methyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate?
The canonical SMILES for methyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate is COC(=O)CCCC(C)(C)c1cc(Cl)ccc1O.
What is the InChIKey of methyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate?
The InChIKey is BFTLPUSMGZPLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-14(2,8-4-5-13(17)18-3)11-9-10(15)6-7-12(11)16/h6-7,9,16H,4-5,8H2,1-3H3.
What are the key properties of methyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate?
methyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate has a molecular weight of 270.76 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-chloro-2-hydroxyphenyl)-5-methylhexanoate is sourced from PubChem (CID 19864950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).