2-(3-ethynylphenoxy)-2-methoxyacetaldehyde

C11H10O3 — CID 87249502

IUPAC2-(3-ethynylphenoxy)-2-methoxyacetaldehyde
SMILESC#Cc1cccc(OC(C=O)OC)c1
InChIInChI=1S/C11H10O3/c1-3-9-5-4-6-10(7-9)14-11(8-12)13-2/h1,4-8,11H,2H3
InChIKeyFCWQOOFWVJBMDK-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.22
Rot. Bonds4

About 2-(3-ethynylphenoxy)-2-methoxyacetaldehyde

2-(3-ethynylphenoxy)-2-methoxyacetaldehyde (PubChem CID 87249502) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 2-(3-ethynylphenoxy)-2-methoxyacetaldehyde.

Molecular Properties

Compound Name2-(3-ethynylphenoxy)-2-methoxyacetaldehyde
PubChem CID87249502
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name2-(3-ethynylphenoxy)-2-methoxyacetaldehyde
SMILESC#Cc1cccc(OC(C=O)OC)c1
InChIInChI=1S/C11H10O3/c1-3-9-5-4-6-10(7-9)14-11(8-12)13-2/h1,4-8,11H,2H3
InChIKeyFCWQOOFWVJBMDK-UHFFFAOYSA-N
XLogP1.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 25117715
methyl 2-(3-ethynylphenoxy)butanoate
CID 87249352
1-ethynyl-3-(3-ethynylphenoxy)benzene
CID 22494552
(3-ethynylphenyl) carbonofluoridate
CID 145368257
1-ethoxy-3-ethynylbenzene
CID 53434126
(3,5-dimethylphenyl) (3-ethynylphenyl) carbonate
CID 59266279
(3-ethynylphenyl) N-tert-butylcarbamate
CID 174589897
ethane;(3-ethynylphenyl) butanoate;propan-2-ol
CID 142195817
3-ethynylbenzaldehyde
CID 2771644
2-(3-ethynylphenoxy)benzene-1,3-dicarbonyl chloride
CID 88660906
(3-ethynylphenyl) trifluoromethanesulfonate
CID 101373123
N-(3-ethynylphenyl)-2-(4-methoxyphenoxy)propanamide
CID 51337878

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethynylphenoxy)-2-methoxyacetaldehyde?
The IUPAC name of 2-(3-ethynylphenoxy)-2-methoxyacetaldehyde (CID 87249502) is 2-(3-ethynylphenoxy)-2-methoxyacetaldehyde.
What is the SMILES notation for 2-(3-ethynylphenoxy)-2-methoxyacetaldehyde?
The canonical SMILES for 2-(3-ethynylphenoxy)-2-methoxyacetaldehyde is C#Cc1cccc(OC(C=O)OC)c1.
What is the InChIKey of 2-(3-ethynylphenoxy)-2-methoxyacetaldehyde?
The InChIKey is FCWQOOFWVJBMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c1-3-9-5-4-6-10(7-9)14-11(8-12)13-2/h1,4-8,11H,2H3.
What are the key properties of 2-(3-ethynylphenoxy)-2-methoxyacetaldehyde?
2-(3-ethynylphenoxy)-2-methoxyacetaldehyde has a molecular weight of 190.20 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylphenoxy)-2-methoxyacetaldehyde is sourced from PubChem (CID 87249502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).