[2-ethenyl-3-(1-hydroxyethenyl)-6-propan-2-ylphenyl] formate

C14H16O3 — CID 144623109

IUPAC[2-ethenyl-3-(1-hydroxyethenyl)-6-propan-2-ylphenyl] formate
SMILESC=Cc1c(C(=C)O)ccc(C(C)C)c1OC=O
InChIInChI=1S/C14H16O3/c1-5-11-13(10(4)16)7-6-12(9(2)3)14(11)17-8-15/h5-9,16H,1,4H2,2-3H3
InChIKeyRMPMCWRXPFBQSV-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.52
Rot. Bonds5

About [2-ethenyl-3-(1-hydroxyethenyl)-6-propan-2-ylphenyl] formate

[2-ethenyl-3-(1-hydroxyethenyl)-6-propan-2-ylphenyl] formate (PubChem CID 144623109) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is [2-ethenyl-3-(1-hydroxyethenyl)-6-propan-2-ylphenyl] formate.

Molecular Properties

Compound Name[2-ethenyl-3-(1-hydroxyethenyl)-6-propan-2-ylphenyl] formate
PubChem CID144623109
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name[2-ethenyl-3-(1-hydroxyethenyl)-6-propan-2-ylphenyl] formate
SMILESC=Cc1c(C(=C)O)ccc(C(C)C)c1OC=O
InChIInChI=1S/C14H16O3/c1-5-11-13(10(4)16)7-6-12(9(2)3)14(11)17-8-15/h5-9,16H,1,4H2,2-3H3
InChIKeyRMPMCWRXPFBQSV-UHFFFAOYSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-ethenyl-3-(1-hydroxyethenyl)-6-propan-2-ylphenyl] formate?
The IUPAC name of [2-ethenyl-3-(1-hydroxyethenyl)-6-propan-2-ylphenyl] formate (CID 144623109) is [2-ethenyl-3-(1-hydroxyethenyl)-6-propan-2-ylphenyl] formate.
What is the SMILES notation for [2-ethenyl-3-(1-hydroxyethenyl)-6-propan-2-ylphenyl] formate?
The canonical SMILES for [2-ethenyl-3-(1-hydroxyethenyl)-6-propan-2-ylphenyl] formate is C=Cc1c(C(=C)O)ccc(C(C)C)c1OC=O.
What is the InChIKey of [2-ethenyl-3-(1-hydroxyethenyl)-6-propan-2-ylphenyl] formate?
The InChIKey is RMPMCWRXPFBQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-5-11-13(10(4)16)7-6-12(9(2)3)14(11)17-8-15/h5-9,16H,1,4H2,2-3H3.
What are the key properties of [2-ethenyl-3-(1-hydroxyethenyl)-6-propan-2-ylphenyl] formate?
[2-ethenyl-3-(1-hydroxyethenyl)-6-propan-2-ylphenyl] formate has a molecular weight of 232.28 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethenyl-3-(1-hydroxyethenyl)-6-propan-2-ylphenyl] formate is sourced from PubChem (CID 144623109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).