[2-(1-hydroxyethoxy)-3-prop-2-enyl-4-propylphenyl] acetate

C16H22O4 — CID 90966002

IUPAC[2-(1-hydroxyethoxy)-3-prop-2-enyl-4-propylphenyl] acetate
SMILESC=CCc1c(CCC)ccc(OC(C)=O)c1OC(C)O
InChIInChI=1S/C16H22O4/c1-5-7-13-9-10-15(19-11(3)17)16(20-12(4)18)14(13)8-6-2/h6,9-10,12,18H,2,5,7-8H2,1,3-4H3
InChIKeyHNWRRDVVSPWFGT-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.01
Rot. Bonds7

About [2-(1-hydroxyethoxy)-3-prop-2-enyl-4-propylphenyl] acetate

[2-(1-hydroxyethoxy)-3-prop-2-enyl-4-propylphenyl] acetate (PubChem CID 90966002) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is [2-(1-hydroxyethoxy)-3-prop-2-enyl-4-propylphenyl] acetate.

Molecular Properties

Compound Name[2-(1-hydroxyethoxy)-3-prop-2-enyl-4-propylphenyl] acetate
PubChem CID90966002
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name[2-(1-hydroxyethoxy)-3-prop-2-enyl-4-propylphenyl] acetate
SMILESC=CCc1c(CCC)ccc(OC(C)=O)c1OC(C)O
InChIInChI=1S/C16H22O4/c1-5-7-13-9-10-15(19-11(3)17)16(20-12(4)18)14(13)8-6-2/h6,9-10,12,18H,2,5,7-8H2,1,3-4H3
InChIKeyHNWRRDVVSPWFGT-UHFFFAOYSA-N
XLogP3.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxyethoxy)-3-prop-2-enyl-4-propylphenyl] acetate?
The IUPAC name of [2-(1-hydroxyethoxy)-3-prop-2-enyl-4-propylphenyl] acetate (CID 90966002) is [2-(1-hydroxyethoxy)-3-prop-2-enyl-4-propylphenyl] acetate.
What is the SMILES notation for [2-(1-hydroxyethoxy)-3-prop-2-enyl-4-propylphenyl] acetate?
The canonical SMILES for [2-(1-hydroxyethoxy)-3-prop-2-enyl-4-propylphenyl] acetate is C=CCc1c(CCC)ccc(OC(C)=O)c1OC(C)O.
What is the InChIKey of [2-(1-hydroxyethoxy)-3-prop-2-enyl-4-propylphenyl] acetate?
The InChIKey is HNWRRDVVSPWFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-5-7-13-9-10-15(19-11(3)17)16(20-12(4)18)14(13)8-6-2/h6,9-10,12,18H,2,5,7-8H2,1,3-4H3.
What are the key properties of [2-(1-hydroxyethoxy)-3-prop-2-enyl-4-propylphenyl] acetate?
[2-(1-hydroxyethoxy)-3-prop-2-enyl-4-propylphenyl] acetate has a molecular weight of 278.35 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-hydroxyethoxy)-3-prop-2-enyl-4-propylphenyl] acetate is sourced from PubChem (CID 90966002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).