methyl (2S)-2-[4-(4-hydroxybutyl)phenyl]pentanoate

C16H24O3 — CID 129385029

IUPACmethyl (2S)-2-[4-(4-hydroxybutyl)phenyl]pentanoate
SMILESCCC[C@H](C(=O)OC)c1ccc(CCCCO)cc1
InChIInChI=1S/C16H24O3/c1-3-6-15(16(18)19-2)14-10-8-13(9-11-14)7-4-5-12-17/h8-11,15,17H,3-7,12H2,1-2H3/t15-/m0/s1
InChIKeyIMZZAXUWGUVHGW-HNNXBMFYSA-N
MW264.37 g/mol
LogP3.06
Rot. Bonds8

About methyl (2S)-2-[4-(4-hydroxybutyl)phenyl]pentanoate

methyl (2S)-2-[4-(4-hydroxybutyl)phenyl]pentanoate (PubChem CID 129385029) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is methyl (2S)-2-[4-(4-hydroxybutyl)phenyl]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(4-hydroxybutyl)phenyl]pentanoate
PubChem CID129385029
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Namemethyl (2S)-2-[4-(4-hydroxybutyl)phenyl]pentanoate
SMILESCCC[C@H](C(=O)OC)c1ccc(CCCCO)cc1
InChIInChI=1S/C16H24O3/c1-3-6-15(16(18)19-2)14-10-8-13(9-11-14)7-4-5-12-17/h8-11,15,17H,3-7,12H2,1-2H3/t15-/m0/s1
InChIKeyIMZZAXUWGUVHGW-HNNXBMFYSA-N
XLogP3.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[4-(4-hydroxybutyl)phenyl]propanoate
CID 129363390
methyl (2S)-2-(4-tert-butylphenyl)pentanoate
CID 93492943
methyl (2S)-2-[4-(4-iodobutyl)phenyl]propanoate
CID 129385998
4-(4-propylphenyl)butan-1-ol
CID 10511962
methyl 2-phenylheptanoate
CID 143443478
methyl 2-(3-ethylphenyl)pentanoate
CID 142878372
methyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride
CID 22618877
methyl 2-(4-propylphenyl)propanoate
CID 62801402
ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate
CID 141289957
methyl 2-bromo-2-(4-propylphenyl)acetate
CID 87953523
methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol
CID 174808720
methyl 6-hydroxy-2-propylhexanoate
CID 176968447

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(4-hydroxybutyl)phenyl]pentanoate?
The IUPAC name of methyl (2S)-2-[4-(4-hydroxybutyl)phenyl]pentanoate (CID 129385029) is methyl (2S)-2-[4-(4-hydroxybutyl)phenyl]pentanoate.
What is the SMILES notation for methyl (2S)-2-[4-(4-hydroxybutyl)phenyl]pentanoate?
The canonical SMILES for methyl (2S)-2-[4-(4-hydroxybutyl)phenyl]pentanoate is CCC[C@H](C(=O)OC)c1ccc(CCCCO)cc1.
What is the InChIKey of methyl (2S)-2-[4-(4-hydroxybutyl)phenyl]pentanoate?
The InChIKey is IMZZAXUWGUVHGW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24O3/c1-3-6-15(16(18)19-2)14-10-8-13(9-11-14)7-4-5-12-17/h8-11,15,17H,3-7,12H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[4-(4-hydroxybutyl)phenyl]pentanoate?
methyl (2S)-2-[4-(4-hydroxybutyl)phenyl]pentanoate has a molecular weight of 264.37 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(4-hydroxybutyl)phenyl]pentanoate is sourced from PubChem (CID 129385029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).