(2-methoxy-4-prop-2-ynylphenyl) acetate

C12H12O3 — CID 101260759

IUPAC(2-methoxy-4-prop-2-ynylphenyl) acetate
SMILESC#CCc1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C12H12O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h1,6-8H,5H2,2-3H3
InChIKeyJAHVJOBCDLSLKV-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.80
Rot. Bonds3

About (2-methoxy-4-prop-2-ynylphenyl) acetate

(2-methoxy-4-prop-2-ynylphenyl) acetate (PubChem CID 101260759) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (2-methoxy-4-prop-2-ynylphenyl) acetate.

Molecular Properties

Compound Name(2-methoxy-4-prop-2-ynylphenyl) acetate
PubChem CID101260759
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(2-methoxy-4-prop-2-ynylphenyl) acetate
SMILESC#CCc1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C12H12O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h1,6-8H,5H2,2-3H3
InChIKeyJAHVJOBCDLSLKV-UHFFFAOYSA-N
XLogP1.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
[5-(cyanomethyl)-2-methoxyphenyl] acetate
CID 11052761
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
[4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate
CID 71332482
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
CID 170883282
[4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate
CID 156696041
acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate
CID 71380784
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
[2-acetyloxy-4-(2-hydroxyethyl)phenyl] acetate
CID 11694368
[4-(2-chloro-4,4,4-trifluorobutyl)-2-methoxyphenyl] acetate
CID 177440918
2-[(4-acetyloxy-3-methoxyphenyl)methoxycarbonylamino]acetic acid
CID 123520978

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-prop-2-ynylphenyl) acetate?
The IUPAC name of (2-methoxy-4-prop-2-ynylphenyl) acetate (CID 101260759) is (2-methoxy-4-prop-2-ynylphenyl) acetate.
What is the SMILES notation for (2-methoxy-4-prop-2-ynylphenyl) acetate?
The canonical SMILES for (2-methoxy-4-prop-2-ynylphenyl) acetate is C#CCc1ccc(OC(C)=O)c(OC)c1.
What is the InChIKey of (2-methoxy-4-prop-2-ynylphenyl) acetate?
The InChIKey is JAHVJOBCDLSLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h1,6-8H,5H2,2-3H3.
What are the key properties of (2-methoxy-4-prop-2-ynylphenyl) acetate?
(2-methoxy-4-prop-2-ynylphenyl) acetate has a molecular weight of 204.22 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-prop-2-ynylphenyl) acetate is sourced from PubChem (CID 101260759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).