butyl 2-[4-(hydroxymethyl)phenoxy]acetate

C13H18O4 — CID 54941444

IUPACbutyl 2-[4-(hydroxymethyl)phenoxy]acetate
SMILESCCCCOC(=O)COc1ccc(CO)cc1
InChIInChI=1S/C13H18O4/c1-2-3-8-16-13(15)10-17-12-6-4-11(9-14)5-7-12/h4-7,14H,2-3,8-10H2,1H3
InChIKeyJAOFAZCFGRUNKH-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.90
Rot. Bonds7

About butyl 2-[4-(hydroxymethyl)phenoxy]acetate

butyl 2-[4-(hydroxymethyl)phenoxy]acetate (PubChem CID 54941444) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is butyl 2-[4-(hydroxymethyl)phenoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[4-(hydroxymethyl)phenoxy]acetate
PubChem CID54941444
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namebutyl 2-[4-(hydroxymethyl)phenoxy]acetate
SMILESCCCCOC(=O)COc1ccc(CO)cc1
InChIInChI=1S/C13H18O4/c1-2-3-8-16-13(15)10-17-12-6-4-11(9-14)5-7-12/h4-7,14H,2-3,8-10H2,1H3
InChIKeyJAOFAZCFGRUNKH-UHFFFAOYSA-N
XLogP1.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate
CID 143068523
propyl 2-(4-ethylphenoxy)acetate
CID 78907907
nonyl 2-(4-chlorophenoxy)acetate
CID 91742043
2-(4-butoxyphenoxy)acetamide
CID 22974475
propyl 2-(4-tributylstannylphenoxy)acetate
CID 22503207
propyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]acetate
CID 14856730
butyl 4-(hydroxymethyl)benzoate
CID 54464600
butyl 2-(2-phenoxyethoxy)acetate
CID 54941982
3-[2-[4-[(4-chlorophenyl)methyl]phenoxy]acetyl]oxypropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate
CID 3054630
butyl 2-(3-fluorophenoxy)acetate
CID 60644291
bis[(4-butoxyphenyl)methyl] oxalate
CID 23367588
bis[(4-butoxyphenyl)methyl] carbonate
CID 54373584

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-(hydroxymethyl)phenoxy]acetate?
The IUPAC name of butyl 2-[4-(hydroxymethyl)phenoxy]acetate (CID 54941444) is butyl 2-[4-(hydroxymethyl)phenoxy]acetate.
What is the SMILES notation for butyl 2-[4-(hydroxymethyl)phenoxy]acetate?
The canonical SMILES for butyl 2-[4-(hydroxymethyl)phenoxy]acetate is CCCCOC(=O)COc1ccc(CO)cc1.
What is the InChIKey of butyl 2-[4-(hydroxymethyl)phenoxy]acetate?
The InChIKey is JAOFAZCFGRUNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-2-3-8-16-13(15)10-17-12-6-4-11(9-14)5-7-12/h4-7,14H,2-3,8-10H2,1H3.
What are the key properties of butyl 2-[4-(hydroxymethyl)phenoxy]acetate?
butyl 2-[4-(hydroxymethyl)phenoxy]acetate has a molecular weight of 238.28 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-(hydroxymethyl)phenoxy]acetate is sourced from PubChem (CID 54941444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).