methyl 2-[4-[3-hydroxy-2-(2-hydroxyethyl)but-1-enyl]phenyl]propanoate

C16H22O4 — CID 139712079

IUPACmethyl 2-[4-[3-hydroxy-2-(2-hydroxyethyl)but-1-enyl]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(C=C(CCO)C(C)O)cc1
InChIInChI=1S/C16H22O4/c1-11(16(19)20-3)14-6-4-13(5-7-14)10-15(8-9-17)12(2)18/h4-7,10-12,17-18H,8-9H2,1-3H3
InChIKeyMZUJRLJUBGTYBG-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.11
Rot. Bonds6

About methyl 2-[4-[3-hydroxy-2-(2-hydroxyethyl)but-1-enyl]phenyl]propanoate

methyl 2-[4-[3-hydroxy-2-(2-hydroxyethyl)but-1-enyl]phenyl]propanoate (PubChem CID 139712079) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 2-[4-[3-hydroxy-2-(2-hydroxyethyl)but-1-enyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[3-hydroxy-2-(2-hydroxyethyl)but-1-enyl]phenyl]propanoate
PubChem CID139712079
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl 2-[4-[3-hydroxy-2-(2-hydroxyethyl)but-1-enyl]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(C=C(CCO)C(C)O)cc1
InChIInChI=1S/C16H22O4/c1-11(16(19)20-3)14-6-4-13(5-7-14)10-15(8-9-17)12(2)18/h4-7,10-12,17-18H,8-9H2,1-3H3
InChIKeyMZUJRLJUBGTYBG-UHFFFAOYSA-N
XLogP2.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-aminophenyl)propanoate
CID 3016109
methyl (2R)-2-[4-(4-hydroxybutyl)phenyl]propanoate
CID 129363390
methyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate
CID 605628
methyl 2-[4-(iodomethyl)phenyl]propanoate
CID 142631167
methyl 2-[4-(2-hydroxypropoxy)phenyl]propanoate
CID 139911211
methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]propanoate
CID 168594899
methyl 2-(4-formamidophenyl)propanoate
CID 11356229
methyl 2-[4-(1-cyano-2-methylpropyl)phenyl]propanoate
CID 134840373
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
methyl 2-(4-propylphenyl)propanoate
CID 62801402
methyl 2-[4-(1-iodo-2-methylpropyl)phenyl]propanoate
CID 163571659
methyl 2-[4-(2-methylpropoxy)phenyl]propanoate
CID 135079153

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-hydroxy-2-(2-hydroxyethyl)but-1-enyl]phenyl]propanoate?
The IUPAC name of methyl 2-[4-[3-hydroxy-2-(2-hydroxyethyl)but-1-enyl]phenyl]propanoate (CID 139712079) is methyl 2-[4-[3-hydroxy-2-(2-hydroxyethyl)but-1-enyl]phenyl]propanoate.
What is the SMILES notation for methyl 2-[4-[3-hydroxy-2-(2-hydroxyethyl)but-1-enyl]phenyl]propanoate?
The canonical SMILES for methyl 2-[4-[3-hydroxy-2-(2-hydroxyethyl)but-1-enyl]phenyl]propanoate is COC(=O)C(C)c1ccc(C=C(CCO)C(C)O)cc1.
What is the InChIKey of methyl 2-[4-[3-hydroxy-2-(2-hydroxyethyl)but-1-enyl]phenyl]propanoate?
The InChIKey is MZUJRLJUBGTYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-11(16(19)20-3)14-6-4-13(5-7-14)10-15(8-9-17)12(2)18/h4-7,10-12,17-18H,8-9H2,1-3H3.
What are the key properties of methyl 2-[4-[3-hydroxy-2-(2-hydroxyethyl)but-1-enyl]phenyl]propanoate?
methyl 2-[4-[3-hydroxy-2-(2-hydroxyethyl)but-1-enyl]phenyl]propanoate has a molecular weight of 278.35 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-hydroxy-2-(2-hydroxyethyl)but-1-enyl]phenyl]propanoate is sourced from PubChem (CID 139712079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).