methyl 4-(2-hydroxy-3-phenylpropoxy)butanoate

C14H20O4 — CID 175954688

IUPACmethyl 4-(2-hydroxy-3-phenylpropoxy)butanoate
SMILESCOC(=O)CCCOCC(O)Cc1ccccc1
InChIInChI=1S/C14H20O4/c1-17-14(16)8-5-9-18-11-13(15)10-12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3
InChIKeyKMPBXDUSPDFHAY-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.56
Rot. Bonds8

About methyl 4-(2-hydroxy-3-phenylpropoxy)butanoate

methyl 4-(2-hydroxy-3-phenylpropoxy)butanoate (PubChem CID 175954688) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 4-(2-hydroxy-3-phenylpropoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxy-3-phenylpropoxy)butanoate
PubChem CID175954688
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl 4-(2-hydroxy-3-phenylpropoxy)butanoate
SMILESCOC(=O)CCCOCC(O)Cc1ccccc1
InChIInChI=1S/C14H20O4/c1-17-14(16)8-5-9-18-11-13(15)10-12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3
InChIKeyKMPBXDUSPDFHAY-UHFFFAOYSA-N
XLogP1.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.56
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

1-phenyl-3-(2-phenylethoxy)propan-2-ol
CID 150542863
methyl 8-phenylmethoxyoctanoate
CID 562206
methyl 12-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]dodecanoate
CID 10256822
methyl 10-amino-11-phenylundecanoate;hydrochloride
CID 141254127
methyl 6-benzylundecanoate
CID 58960739
methyl 4-[(1-hydroxy-3-phenylpropan-2-yl)amino]butanoate
CID 55169386
[(2R)-5-methoxy-5-oxo-1-phenylpentan-2-yl]azanium
CID 162451826
4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate
CID 54428904
methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate
CID 55189877
1-(benzylamino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989015
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate
CID 57115964

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hydroxy-3-phenylpropoxy)butanoate?
The IUPAC name of methyl 4-(2-hydroxy-3-phenylpropoxy)butanoate (CID 175954688) is methyl 4-(2-hydroxy-3-phenylpropoxy)butanoate.
What is the SMILES notation for methyl 4-(2-hydroxy-3-phenylpropoxy)butanoate?
The canonical SMILES for methyl 4-(2-hydroxy-3-phenylpropoxy)butanoate is COC(=O)CCCOCC(O)Cc1ccccc1.
What is the InChIKey of methyl 4-(2-hydroxy-3-phenylpropoxy)butanoate?
The InChIKey is KMPBXDUSPDFHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-17-14(16)8-5-9-18-11-13(15)10-12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3.
What are the key properties of methyl 4-(2-hydroxy-3-phenylpropoxy)butanoate?
methyl 4-(2-hydroxy-3-phenylpropoxy)butanoate has a molecular weight of 252.31 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxy-3-phenylpropoxy)butanoate is sourced from PubChem (CID 175954688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).