5-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]-2,2-dimethyl-4,7-dihydro-1,3-dioxepine

C15H24O5 — CID 101443190

IUPAC5-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]-2,2-dimethyl-4,7-dihydro-1,3-dioxepine
SMILESCOCC1=C(C2=CCOC(C)(C)OC2)CC1(OC)OC
InChIInChI=1S/C15H24O5/c1-14(2)19-7-6-11(9-20-14)12-8-15(17-4,18-5)13(12)10-16-3/h6H,7-10H2,1-5H3
InChIKeyRAXZZGKBDFHUAO-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.03
Rot. Bonds5

About 5-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]-2,2-dimethyl-4,7-dihydro-1,3-dioxepine

5-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]-2,2-dimethyl-4,7-dihydro-1,3-dioxepine (PubChem CID 101443190) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 5-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]-2,2-dimethyl-4,7-dihydro-1,3-dioxepine.

Molecular Properties

Compound Name5-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]-2,2-dimethyl-4,7-dihydro-1,3-dioxepine
PubChem CID101443190
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name5-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]-2,2-dimethyl-4,7-dihydro-1,3-dioxepine
SMILESCOCC1=C(C2=CCOC(C)(C)OC2)CC1(OC)OC
InChIInChI=1S/C15H24O5/c1-14(2)19-7-6-11(9-20-14)12-8-15(17-4,18-5)13(12)10-16-3/h6H,7-10H2,1-5H3
InChIKeyRAXZZGKBDFHUAO-UHFFFAOYSA-N
XLogP2.03
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]-2,2-dimethyl-4,7-dihydro-1,3-dioxepine?
The IUPAC name of 5-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]-2,2-dimethyl-4,7-dihydro-1,3-dioxepine (CID 101443190) is 5-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]-2,2-dimethyl-4,7-dihydro-1,3-dioxepine.
What is the SMILES notation for 5-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]-2,2-dimethyl-4,7-dihydro-1,3-dioxepine?
The canonical SMILES for 5-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]-2,2-dimethyl-4,7-dihydro-1,3-dioxepine is COCC1=C(C2=CCOC(C)(C)OC2)CC1(OC)OC.
What is the InChIKey of 5-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]-2,2-dimethyl-4,7-dihydro-1,3-dioxepine?
The InChIKey is RAXZZGKBDFHUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-14(2)19-7-6-11(9-20-14)12-8-15(17-4,18-5)13(12)10-16-3/h6H,7-10H2,1-5H3.
What are the key properties of 5-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]-2,2-dimethyl-4,7-dihydro-1,3-dioxepine?
5-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]-2,2-dimethyl-4,7-dihydro-1,3-dioxepine has a molecular weight of 284.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]-2,2-dimethyl-4,7-dihydro-1,3-dioxepine is sourced from PubChem (CID 101443190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).