1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclopentene

C13H20O3 — CID 101443191

IUPAC1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclopentene
SMILESCOCC1=C(C2=CCCC2)CC1(OC)OC
InChIInChI=1S/C13H20O3/c1-14-9-12-11(10-6-4-5-7-10)8-13(12,15-2)16-3/h6H,4-5,7-9H2,1-3H3
InChIKeyAUGRUKKQJZRBGT-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.43
Rot. Bonds5

About 1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclopentene

1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclopentene (PubChem CID 101443191) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclopentene.

Molecular Properties

Compound Name1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclopentene
PubChem CID101443191
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclopentene
SMILESCOCC1=C(C2=CCCC2)CC1(OC)OC
InChIInChI=1S/C13H20O3/c1-14-9-12-11(10-6-4-5-7-10)8-13(12,15-2)16-3/h6H,4-5,7-9H2,1-3H3
InChIKeyAUGRUKKQJZRBGT-UHFFFAOYSA-N
XLogP2.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclopentene?
The IUPAC name of 1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclopentene (CID 101443191) is 1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclopentene.
What is the SMILES notation for 1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclopentene?
The canonical SMILES for 1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclopentene is COCC1=C(C2=CCCC2)CC1(OC)OC.
What is the InChIKey of 1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclopentene?
The InChIKey is AUGRUKKQJZRBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-14-9-12-11(10-6-4-5-7-10)8-13(12,15-2)16-3/h6H,4-5,7-9H2,1-3H3.
What are the key properties of 1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclopentene?
1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclopentene has a molecular weight of 224.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclopentene is sourced from PubChem (CID 101443191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).