[(1S,4R)-4-(acetyloxymethyl)cyclobut-2-en-1-yl]methyl acetate

C10H14O4 — CID 11041723

IUPAC[(1S,4R)-4-(acetyloxymethyl)cyclobut-2-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=C[C@H]1COC(C)=O
InChIInChI=1S/C10H14O4/c1-7(11)13-5-9-3-4-10(9)6-14-8(2)12/h3-4,9-10H,5-6H2,1-2H3/t9-,10+
InChIKeyCVBOGCVFBJPWIS-AOOOYVTPSA-N
MW198.22 g/mol
LogP0.91
Rot. Bonds4

About [(1S,4R)-4-(acetyloxymethyl)cyclobut-2-en-1-yl]methyl acetate

[(1S,4R)-4-(acetyloxymethyl)cyclobut-2-en-1-yl]methyl acetate (PubChem CID 11041723) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is [(1S,4R)-4-(acetyloxymethyl)cyclobut-2-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4R)-4-(acetyloxymethyl)cyclobut-2-en-1-yl]methyl acetate
PubChem CID11041723
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name[(1S,4R)-4-(acetyloxymethyl)cyclobut-2-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=C[C@H]1COC(C)=O
InChIInChI=1S/C10H14O4/c1-7(11)13-5-9-3-4-10(9)6-14-8(2)12/h3-4,9-10H,5-6H2,1-2H3/t9-,10+
InChIKeyCVBOGCVFBJPWIS-AOOOYVTPSA-N
XLogP0.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-(acetyloxymethyl)cyclobut-2-en-1-yl]methyl acetate?
The IUPAC name of [(1S,4R)-4-(acetyloxymethyl)cyclobut-2-en-1-yl]methyl acetate (CID 11041723) is [(1S,4R)-4-(acetyloxymethyl)cyclobut-2-en-1-yl]methyl acetate.
What is the SMILES notation for [(1S,4R)-4-(acetyloxymethyl)cyclobut-2-en-1-yl]methyl acetate?
The canonical SMILES for [(1S,4R)-4-(acetyloxymethyl)cyclobut-2-en-1-yl]methyl acetate is CC(=O)OC[C@H]1C=C[C@H]1COC(C)=O.
What is the InChIKey of [(1S,4R)-4-(acetyloxymethyl)cyclobut-2-en-1-yl]methyl acetate?
The InChIKey is CVBOGCVFBJPWIS-AOOOYVTPSA-N. The full InChI is InChI=1S/C10H14O4/c1-7(11)13-5-9-3-4-10(9)6-14-8(2)12/h3-4,9-10H,5-6H2,1-2H3/t9-,10+.
What are the key properties of [(1S,4R)-4-(acetyloxymethyl)cyclobut-2-en-1-yl]methyl acetate?
[(1S,4R)-4-(acetyloxymethyl)cyclobut-2-en-1-yl]methyl acetate has a molecular weight of 198.22 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-(acetyloxymethyl)cyclobut-2-en-1-yl]methyl acetate is sourced from PubChem (CID 11041723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).