methyl (E)-5-[2-(hydroxymethyl)phenyl]pent-4-enoate

C13H16O3 — CID 118714902

IUPACmethyl (E)-5-[2-(hydroxymethyl)phenyl]pent-4-enoate
SMILESCOC(=O)CC/C=C/c1ccccc1CO
InChIInChI=1S/C13H16O3/c1-16-13(15)9-5-4-7-11-6-2-3-8-12(11)10-14/h2-4,6-8,14H,5,9-10H2,1H3/b7-4+
InChIKeyYPJSQKXQRXYJAS-QPJJXVBHSA-N
MW220.27 g/mol
LogP2.15
Rot. Bonds5

About methyl (E)-5-[2-(hydroxymethyl)phenyl]pent-4-enoate

methyl (E)-5-[2-(hydroxymethyl)phenyl]pent-4-enoate (PubChem CID 118714902) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl (E)-5-[2-(hydroxymethyl)phenyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[2-(hydroxymethyl)phenyl]pent-4-enoate
PubChem CID118714902
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl (E)-5-[2-(hydroxymethyl)phenyl]pent-4-enoate
SMILESCOC(=O)CC/C=C/c1ccccc1CO
InChIInChI=1S/C13H16O3/c1-16-13(15)9-5-4-7-11-6-2-3-8-12(11)10-14/h2-4,6-8,14H,5,9-10H2,1H3/b7-4+
InChIKeyYPJSQKXQRXYJAS-QPJJXVBHSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[2-(hydroxymethyl)phenyl]pent-4-enoate?
The IUPAC name of methyl (E)-5-[2-(hydroxymethyl)phenyl]pent-4-enoate (CID 118714902) is methyl (E)-5-[2-(hydroxymethyl)phenyl]pent-4-enoate.
What is the SMILES notation for methyl (E)-5-[2-(hydroxymethyl)phenyl]pent-4-enoate?
The canonical SMILES for methyl (E)-5-[2-(hydroxymethyl)phenyl]pent-4-enoate is COC(=O)CC/C=C/c1ccccc1CO.
What is the InChIKey of methyl (E)-5-[2-(hydroxymethyl)phenyl]pent-4-enoate?
The InChIKey is YPJSQKXQRXYJAS-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H16O3/c1-16-13(15)9-5-4-7-11-6-2-3-8-12(11)10-14/h2-4,6-8,14H,5,9-10H2,1H3/b7-4+.
What are the key properties of methyl (E)-5-[2-(hydroxymethyl)phenyl]pent-4-enoate?
methyl (E)-5-[2-(hydroxymethyl)phenyl]pent-4-enoate has a molecular weight of 220.27 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[2-(hydroxymethyl)phenyl]pent-4-enoate is sourced from PubChem (CID 118714902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).