methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate

C12H14O3 — CID 135084302

IUPACmethyl 2-[(E)-4-hydroxybut-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/CCO
InChIInChI=1S/C12H14O3/c1-15-12(14)11-8-3-2-6-10(11)7-4-5-9-13/h2-4,6-8,13H,5,9H2,1H3/b7-4+
InChIKeyAOGZDESSHOJXSA-QPJJXVBHSA-N
MW206.24 g/mol
LogP1.87
Rot. Bonds4

About methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate

methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate (PubChem CID 135084302) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-4-hydroxybut-1-enyl]benzoate
PubChem CID135084302
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl 2-[(E)-4-hydroxybut-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/CCO
InChIInChI=1S/C12H14O3/c1-15-12(14)11-8-3-2-6-10(11)7-4-5-9-13/h2-4,6-8,13H,5,9H2,1H3/b7-4+
InChIKeyAOGZDESSHOJXSA-QPJJXVBHSA-N
XLogP1.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 2-(3-phenoxyprop-1-enyl)benzoate
CID 67414986
methyl 2-[(E)-2-ethoxyethenyl]benzoate
CID 146567603
methyl 2-[(E)-3-oxoprop-1-enyl]benzoate
CID 12656130
methyl 2-[(Z)-2-(2-bromophenyl)ethenyl]benzoate
CID 14690852
methyl 2-amino-3-[(E)-pent-1-enyl]benzoate
CID 141489164
(E)-4-(2-methoxyphenyl)but-3-en-1-ol
CID 15330930
(Z)-4-(2-methoxyphenyl)but-3-en-1-ol
CID 11789784
methyl 2-[(Z)-4-methoxy-3,4-dioxobut-1-enyl]benzoate
CID 11708584
methyl 2-[(E)-3-(2-nitrophenyl)prop-1-enyl]benzoate
CID 68691464
4-(2-ethylphenyl)but-3-en-1-ol
CID 170476106
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 9026728

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate?
The IUPAC name of methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate (CID 135084302) is methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate?
The canonical SMILES for methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate is COC(=O)c1ccccc1/C=C/CCO.
What is the InChIKey of methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate?
The InChIKey is AOGZDESSHOJXSA-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H14O3/c1-15-12(14)11-8-3-2-6-10(11)7-4-5-9-13/h2-4,6-8,13H,5,9H2,1H3/b7-4+.
What are the key properties of methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate?
methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate has a molecular weight of 206.24 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate is sourced from PubChem (CID 135084302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).