methyl 3-(hydroxymethyl)-2-prop-1-enylbenzoate

C12H14O3 — CID 142678994

IUPACmethyl 3-(hydroxymethyl)-2-prop-1-enylbenzoate
SMILESCC=Cc1c(CO)cccc1C(=O)OC
InChIInChI=1S/C12H14O3/c1-3-5-10-9(8-13)6-4-7-11(10)12(14)15-2/h3-7,13H,8H2,1-2H3
InChIKeySXVLSPASHZNTIN-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.00
Rot. Bonds3

About methyl 3-(hydroxymethyl)-2-prop-1-enylbenzoate

methyl 3-(hydroxymethyl)-2-prop-1-enylbenzoate (PubChem CID 142678994) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl 3-(hydroxymethyl)-2-prop-1-enylbenzoate.

Molecular Properties

Compound Namemethyl 3-(hydroxymethyl)-2-prop-1-enylbenzoate
PubChem CID142678994
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl 3-(hydroxymethyl)-2-prop-1-enylbenzoate
SMILESCC=Cc1c(CO)cccc1C(=O)OC
InChIInChI=1S/C12H14O3/c1-3-5-10-9(8-13)6-4-7-11(10)12(14)15-2/h3-7,13H,8H2,1-2H3
InChIKeySXVLSPASHZNTIN-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-hydroxy-3-(hydroxymethyl)benzoate
CID 54246985
methyl 2-ethoxy-3-(hydroxymethyl)benzoate
CID 118269212
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
methyl 3-acetyl-2-ethenylbenzoate
CID 162146545
2-(3-methoxycarbonyl-2-sulfanylphenyl)acetic acid
CID 91874273
methyl 3-amino-2-(hydroxymethyl)benzoate
CID 131624534
1-[2-ethenyl-3-(hydroxymethyl)phenyl]ethanone
CID 161129842
methyl 2-(2-phenylethyl)benzoate
CID 59701000
methyl 2-[(R)-[8-(hydroxymethyl)naphthalen-1-yl]sulfinyl]benzoate
CID 11859448

Frequently Asked Questions

What is the IUPAC name of methyl 3-(hydroxymethyl)-2-prop-1-enylbenzoate?
The IUPAC name of methyl 3-(hydroxymethyl)-2-prop-1-enylbenzoate (CID 142678994) is methyl 3-(hydroxymethyl)-2-prop-1-enylbenzoate.
What is the SMILES notation for methyl 3-(hydroxymethyl)-2-prop-1-enylbenzoate?
The canonical SMILES for methyl 3-(hydroxymethyl)-2-prop-1-enylbenzoate is CC=Cc1c(CO)cccc1C(=O)OC.
What is the InChIKey of methyl 3-(hydroxymethyl)-2-prop-1-enylbenzoate?
The InChIKey is SXVLSPASHZNTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-5-10-9(8-13)6-4-7-11(10)12(14)15-2/h3-7,13H,8H2,1-2H3.
What are the key properties of methyl 3-(hydroxymethyl)-2-prop-1-enylbenzoate?
methyl 3-(hydroxymethyl)-2-prop-1-enylbenzoate has a molecular weight of 206.24 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(hydroxymethyl)-2-prop-1-enylbenzoate is sourced from PubChem (CID 142678994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).