methyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate

C16H24O3 — CID 10778043

IUPACmethyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(O)CC(C)C)cc1
InChIInChI=1S/C16H24O3/c1-12(2)11-15(17)14-9-7-13(8-10-14)5-4-6-16(18)19-3/h7-10,12,15,17H,4-6,11H2,1-3H3
InChIKeyHVGCUEYMTNZDKU-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.26
Rot. Bonds7

About methyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate

methyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate (PubChem CID 10778043) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is methyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate
PubChem CID10778043
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namemethyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(O)CC(C)C)cc1
InChIInChI=1S/C16H24O3/c1-12(2)11-15(17)14-9-7-13(8-10-14)5-4-6-16(18)19-3/h7-10,12,15,17H,4-6,11H2,1-3H3
InChIKeyHVGCUEYMTNZDKU-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate
CID 10734491
methyl 5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoate
CID 82347165
methyl 3-[[hydroxy-[4-(1-hydroxy-3-methylbutyl)phenyl]methyl]amino]propanoate
CID 154560496
methyl 4-[4-[(R)-amino(phenyl)methyl]phenyl]butanoate
CID 10589054
methyl 4-[4-(2-bromoethyl)phenyl]butanoate
CID 174537803
methyl 4-[4-(1-chlorobutyl)phenyl]butanoate
CID 10588009
methyl 4-[4-(1-chloropentyl)phenyl]butanoate
CID 10826801
5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid
CID 4158942
methyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate
CID 59546172
methyl 4-[4-(1-azidopropyl)phenyl]butanoate
CID 10635156
methyl 4-(4-methylsulfonylphenyl)butanoate
CID 98784574
methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate
CID 54295592

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate?
The IUPAC name of methyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate (CID 10778043) is methyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate?
The canonical SMILES for methyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate is COC(=O)CCCc1ccc(C(O)CC(C)C)cc1.
What is the InChIKey of methyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate?
The InChIKey is HVGCUEYMTNZDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-12(2)11-15(17)14-9-7-13(8-10-14)5-4-6-16(18)19-3/h7-10,12,15,17H,4-6,11H2,1-3H3.
What are the key properties of methyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate?
methyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate has a molecular weight of 264.36 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate is sourced from PubChem (CID 10778043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).