1-ethynyl-2,3-bis(methoxymethoxy)benzene

C12H14O4 — CID 24745561

IUPAC1-ethynyl-2,3-bis(methoxymethoxy)benzene
SMILESC#Cc1cccc(OCOC)c1OCOC
InChIInChI=1S/C12H14O4/c1-4-10-6-5-7-11(15-8-13-2)12(10)16-9-14-3/h1,5-7H,8-9H2,2-3H3
InChIKeyGSNYTPUZAMONOL-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.63
Rot. Bonds6

About 1-ethynyl-2,3-bis(methoxymethoxy)benzene

1-ethynyl-2,3-bis(methoxymethoxy)benzene (PubChem CID 24745561) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-ethynyl-2,3-bis(methoxymethoxy)benzene.

Molecular Properties

Compound Name1-ethynyl-2,3-bis(methoxymethoxy)benzene
PubChem CID24745561
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name1-ethynyl-2,3-bis(methoxymethoxy)benzene
SMILESC#Cc1cccc(OCOC)c1OCOC
InChIInChI=1S/C12H14O4/c1-4-10-6-5-7-11(15-8-13-2)12(10)16-9-14-3/h1,5-7H,8-9H2,2-3H3
InChIKeyGSNYTPUZAMONOL-UHFFFAOYSA-N
XLogP1.63
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2,3-bis(methoxymethoxy)benzene?
The IUPAC name of 1-ethynyl-2,3-bis(methoxymethoxy)benzene (CID 24745561) is 1-ethynyl-2,3-bis(methoxymethoxy)benzene.
What is the SMILES notation for 1-ethynyl-2,3-bis(methoxymethoxy)benzene?
The canonical SMILES for 1-ethynyl-2,3-bis(methoxymethoxy)benzene is C#Cc1cccc(OCOC)c1OCOC.
What is the InChIKey of 1-ethynyl-2,3-bis(methoxymethoxy)benzene?
The InChIKey is GSNYTPUZAMONOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-4-10-6-5-7-11(15-8-13-2)12(10)16-9-14-3/h1,5-7H,8-9H2,2-3H3.
What are the key properties of 1-ethynyl-2,3-bis(methoxymethoxy)benzene?
1-ethynyl-2,3-bis(methoxymethoxy)benzene has a molecular weight of 222.24 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2,3-bis(methoxymethoxy)benzene is sourced from PubChem (CID 24745561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).