butyl 2-(3-hydroxyphenoxy)propanoate

C13H18O4 — CID 154641842

IUPACbutyl 2-(3-hydroxyphenoxy)propanoate
SMILESCCCCOC(=O)C(C)Oc1cccc(O)c1
InChIInChI=1S/C13H18O4/c1-3-4-8-16-13(15)10(2)17-12-7-5-6-11(14)9-12/h5-7,9-10,14H,3-4,8H2,1-2H3
InChIKeyDIMUHWQIQLWRPR-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.50
Rot. Bonds6

About butyl 2-(3-hydroxyphenoxy)propanoate

butyl 2-(3-hydroxyphenoxy)propanoate (PubChem CID 154641842) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is butyl 2-(3-hydroxyphenoxy)propanoate.

Molecular Properties

Compound Namebutyl 2-(3-hydroxyphenoxy)propanoate
PubChem CID154641842
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namebutyl 2-(3-hydroxyphenoxy)propanoate
SMILESCCCCOC(=O)C(C)Oc1cccc(O)c1
InChIInChI=1S/C13H18O4/c1-3-4-8-16-13(15)10(2)17-12-7-5-6-11(14)9-12/h5-7,9-10,14H,3-4,8H2,1-2H3
InChIKeyDIMUHWQIQLWRPR-UHFFFAOYSA-N
XLogP2.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.50
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

butyl (2S)-2-(4-ethylphenoxy)propanoate
CID 71346852
4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate
CID 58999269
2-(3-hydroxyphenoxy)-N-propylpropanamide
CID 43143504
butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970
3-(3-methyloctan-2-yloxy)phenol
CID 70609437
octyl 2-[3-hydroxy-4-[4-[2-hydroxy-4-[1-(6-methylheptoxy)-1-oxopropan-2-yl]oxyphenyl]-6-[2-hydroxy-4-(1-octoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]phenoxy]propanoate
CID 169156365
2-(3-hydroxyphenoxy)-N-(3-methoxypropyl)propanamide
CID 43326339
pentyl (2S)-2-[4-(1,3-dioxoisoindol-2-yl)phenoxy]propanoate
CID 7672790
3-dodecoxyphenol
CID 15719132
octyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 163385500
ethyl (2R)-2-naphthalen-2-yloxypropanoate
CID 842728
(3-hydroxyphenyl) pentanoate
CID 68903948

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-hydroxyphenoxy)propanoate?
The IUPAC name of butyl 2-(3-hydroxyphenoxy)propanoate (CID 154641842) is butyl 2-(3-hydroxyphenoxy)propanoate.
What is the SMILES notation for butyl 2-(3-hydroxyphenoxy)propanoate?
The canonical SMILES for butyl 2-(3-hydroxyphenoxy)propanoate is CCCCOC(=O)C(C)Oc1cccc(O)c1.
What is the InChIKey of butyl 2-(3-hydroxyphenoxy)propanoate?
The InChIKey is DIMUHWQIQLWRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-4-8-16-13(15)10(2)17-12-7-5-6-11(14)9-12/h5-7,9-10,14H,3-4,8H2,1-2H3.
What are the key properties of butyl 2-(3-hydroxyphenoxy)propanoate?
butyl 2-(3-hydroxyphenoxy)propanoate has a molecular weight of 238.28 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-hydroxyphenoxy)propanoate is sourced from PubChem (CID 154641842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).