1,1-dimethoxycyclobutane;methyl formate

C8H16O4 — CID 157274522

IUPAC1,1-dimethoxycyclobutane;methyl formate
SMILESCOC1(OC)CCC1.COC=O
InChIInChI=1S/C6H12O2.C2H4O2/c1-7-6(8-2)4-3-5-6;1-4-2-3/h3-5H2,1-2H3;2H,1H3
InChIKeyAYXYELCMTAGXKV-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.95
Rot. Bonds3

About 1,1-dimethoxycyclobutane;methyl formate

1,1-dimethoxycyclobutane;methyl formate (PubChem CID 157274522) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 1,1-dimethoxycyclobutane;methyl formate.

Molecular Properties

Compound Name1,1-dimethoxycyclobutane;methyl formate
PubChem CID157274522
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name1,1-dimethoxycyclobutane;methyl formate
SMILESCOC1(OC)CCC1.COC=O
InChIInChI=1S/C6H12O2.C2H4O2/c1-7-6(8-2)4-3-5-6;1-4-2-3/h3-5H2,1-2H3;2H,1H3
InChIKeyAYXYELCMTAGXKV-UHFFFAOYSA-N
XLogP0.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxycyclobutane;methyl formate?
The IUPAC name of 1,1-dimethoxycyclobutane;methyl formate (CID 157274522) is 1,1-dimethoxycyclobutane;methyl formate.
What is the SMILES notation for 1,1-dimethoxycyclobutane;methyl formate?
The canonical SMILES for 1,1-dimethoxycyclobutane;methyl formate is COC1(OC)CCC1.COC=O.
What is the InChIKey of 1,1-dimethoxycyclobutane;methyl formate?
The InChIKey is AYXYELCMTAGXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C2H4O2/c1-7-6(8-2)4-3-5-6;1-4-2-3/h3-5H2,1-2H3;2H,1H3.
What are the key properties of 1,1-dimethoxycyclobutane;methyl formate?
1,1-dimethoxycyclobutane;methyl formate has a molecular weight of 176.21 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxycyclobutane;methyl formate is sourced from PubChem (CID 157274522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).