methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate

C12H14O3 — CID 177480550

IUPACmethyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/[C@H](C)O)cc1
InChIInChI=1S/C12H14O3/c1-9(13)3-4-10-5-7-11(8-6-10)12(14)15-2/h3-9,13H,1-2H3/b4-3+/t9-/m0/s1
InChIKeyVXAAMRVCCSFRHR-NWALNABHSA-N
MW206.24 g/mol
LogP1.87
Rot. Bonds3

About methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate

methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate (PubChem CID 177480550) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate
PubChem CID177480550
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/[C@H](C)O)cc1
InChIInChI=1S/C12H14O3/c1-9(13)3-4-10-5-7-11(8-6-10)12(14)15-2/h3-9,13H,1-2H3/b4-3+/t9-/m0/s1
InChIKeyVXAAMRVCCSFRHR-NWALNABHSA-N
XLogP1.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
methyl 4-but-1-enylbenzoate
CID 69135322
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-[(E)-3-methoxyprop-1-enyl]benzoate
CID 23294752
methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate
CID 177400447
ethane;methyl 4-formylbenzoate
CID 91069506
(2R)-4-(4-methylphenyl)but-3-en-2-ol
CID 131852428
methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 68977211
methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate
CID 8829761
methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 135273845

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate (CID 177480550) is methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate is COC(=O)c1ccc(/C=C/[C@H](C)O)cc1.
What is the InChIKey of methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate?
The InChIKey is VXAAMRVCCSFRHR-NWALNABHSA-N. The full InChI is InChI=1S/C12H14O3/c1-9(13)3-4-10-5-7-11(8-6-10)12(14)15-2/h3-9,13H,1-2H3/b4-3+/t9-/m0/s1.
What are the key properties of methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate?
methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate has a molecular weight of 206.24 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate is sourced from PubChem (CID 177480550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).