1-[(4R,5R)-2-(cyclobut-2-en-1-ylmethyl)-2,5-dimethyl-1,3-dioxolan-4-yl]ethanone

C12H18O3 — CID 134605677

IUPAC1-[(4R,5R)-2-(cyclobut-2-en-1-ylmethyl)-2,5-dimethyl-1,3-dioxolan-4-yl]ethanone
SMILESCC(=O)[C@@H]1OC(C)(CC2C=CC2)O[C@@H]1C
InChIInChI=1S/C12H18O3/c1-8(13)11-9(2)14-12(3,15-11)7-10-5-4-6-10/h4-5,9-11H,6-7H2,1-3H3/t9-,10?,11+,12?/m1/s1
InChIKeyBVAUBLJRLJTHRD-ZYGVAYEYSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds3

About 1-[(4R,5R)-2-(cyclobut-2-en-1-ylmethyl)-2,5-dimethyl-1,3-dioxolan-4-yl]ethanone

1-[(4R,5R)-2-(cyclobut-2-en-1-ylmethyl)-2,5-dimethyl-1,3-dioxolan-4-yl]ethanone (PubChem CID 134605677) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 1-[(4R,5R)-2-(cyclobut-2-en-1-ylmethyl)-2,5-dimethyl-1,3-dioxolan-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4R,5R)-2-(cyclobut-2-en-1-ylmethyl)-2,5-dimethyl-1,3-dioxolan-4-yl]ethanone
PubChem CID134605677
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name1-[(4R,5R)-2-(cyclobut-2-en-1-ylmethyl)-2,5-dimethyl-1,3-dioxolan-4-yl]ethanone
SMILESCC(=O)[C@@H]1OC(C)(CC2C=CC2)O[C@@H]1C
InChIInChI=1S/C12H18O3/c1-8(13)11-9(2)14-12(3,15-11)7-10-5-4-6-10/h4-5,9-11H,6-7H2,1-3H3/t9-,10?,11+,12?/m1/s1
InChIKeyBVAUBLJRLJTHRD-ZYGVAYEYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[(4R,5R)-2-(cyclobut-2-en-1-ylmethyl)-2,5-dimethyl-1,3-dioxolan-4-yl]ethanone?
The IUPAC name of 1-[(4R,5R)-2-(cyclobut-2-en-1-ylmethyl)-2,5-dimethyl-1,3-dioxolan-4-yl]ethanone (CID 134605677) is 1-[(4R,5R)-2-(cyclobut-2-en-1-ylmethyl)-2,5-dimethyl-1,3-dioxolan-4-yl]ethanone.
What is the SMILES notation for 1-[(4R,5R)-2-(cyclobut-2-en-1-ylmethyl)-2,5-dimethyl-1,3-dioxolan-4-yl]ethanone?
The canonical SMILES for 1-[(4R,5R)-2-(cyclobut-2-en-1-ylmethyl)-2,5-dimethyl-1,3-dioxolan-4-yl]ethanone is CC(=O)[C@@H]1OC(C)(CC2C=CC2)O[C@@H]1C.
What is the InChIKey of 1-[(4R,5R)-2-(cyclobut-2-en-1-ylmethyl)-2,5-dimethyl-1,3-dioxolan-4-yl]ethanone?
The InChIKey is BVAUBLJRLJTHRD-ZYGVAYEYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(13)11-9(2)14-12(3,15-11)7-10-5-4-6-10/h4-5,9-11H,6-7H2,1-3H3/t9-,10?,11+,12?/m1/s1.
What are the key properties of 1-[(4R,5R)-2-(cyclobut-2-en-1-ylmethyl)-2,5-dimethyl-1,3-dioxolan-4-yl]ethanone?
1-[(4R,5R)-2-(cyclobut-2-en-1-ylmethyl)-2,5-dimethyl-1,3-dioxolan-4-yl]ethanone has a molecular weight of 210.27 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-2-(cyclobut-2-en-1-ylmethyl)-2,5-dimethyl-1,3-dioxolan-4-yl]ethanone is sourced from PubChem (CID 134605677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).