tert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate

C16H24O3 — CID 158315004

IUPACtert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate
SMILESCc1cc(CCCC(=O)OC(C)(C)C)ccc1CO
InChIInChI=1S/C16H24O3/c1-12-10-13(8-9-14(12)11-17)6-5-7-15(18)19-16(2,3)4/h8-10,17H,5-7,11H2,1-4H3
InChIKeyPCVPOLBGXHSYHM-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.15
Rot. Bonds5

About tert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate

tert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate (PubChem CID 158315004) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is tert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate
PubChem CID158315004
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Nametert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate
SMILESCc1cc(CCCC(=O)OC(C)(C)C)ccc1CO
InChIInChI=1S/C16H24O3/c1-12-10-13(8-9-14(12)11-17)6-5-7-15(18)19-16(2,3)4/h8-10,17H,5-7,11H2,1-4H3
InChIKeyPCVPOLBGXHSYHM-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate?
The IUPAC name of tert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate (CID 158315004) is tert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate.
What is the SMILES notation for tert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate?
The canonical SMILES for tert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate is Cc1cc(CCCC(=O)OC(C)(C)C)ccc1CO.
What is the InChIKey of tert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate?
The InChIKey is PCVPOLBGXHSYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-12-10-13(8-9-14(12)11-17)6-5-7-15(18)19-16(2,3)4/h8-10,17H,5-7,11H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate?
tert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate has a molecular weight of 264.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate is sourced from PubChem (CID 158315004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).