methyl 3-acetyloxy-3-(cyclobuten-1-yl)-2-methylpropanoate

C11H16O4 — CID 539620

IUPACmethyl 3-acetyloxy-3-(cyclobuten-1-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)C(OC(C)=O)C1=CCC1
InChIInChI=1S/C11H16O4/c1-7(11(13)14-3)10(15-8(2)12)9-5-4-6-9/h5,7,10H,4,6H2,1-3H3
InChIKeyIVHBNFCTEKRRMK-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.45
Rot. Bonds4

About methyl 3-acetyloxy-3-(cyclobuten-1-yl)-2-methylpropanoate

methyl 3-acetyloxy-3-(cyclobuten-1-yl)-2-methylpropanoate (PubChem CID 539620) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is methyl 3-acetyloxy-3-(cyclobuten-1-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-3-(cyclobuten-1-yl)-2-methylpropanoate
PubChem CID539620
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Namemethyl 3-acetyloxy-3-(cyclobuten-1-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)C(OC(C)=O)C1=CCC1
InChIInChI=1S/C11H16O4/c1-7(11(13)14-3)10(15-8(2)12)9-5-4-6-9/h5,7,10H,4,6H2,1-3H3
InChIKeyIVHBNFCTEKRRMK-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aS,10E,11aS)-3-(methoxymethyl)-6,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 44568253
(2R)-2-methyl-4-(5-methylhexyl)-2H-furan-5-one
CID 162984436
dimethyl (1Z,5Z,7R,9E,11E,14R)-7,14-diacetyloxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate
CID 163035516
(3S,3aS,6E,10E,11aS)-3-(methoxymethyl)-6,10-dimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 163186961
Methyl 2-butyl-4-prop-2-enyl-2,5-dihydrofuran-3-carboxylate
CID 101195454
3-Isohexyl-5-methyl-3-oxol-2-one
CID 14167434
3-Isoheptyl-5-methyl-3-oxol-2-one
CID 101413886
Sebacic acid, geranyl isohexyl ester
CID 91694935
Sebacic acid, isohexyl oct-3-en-2-yl ester
CID 91728920
3-Cyclobut-1-enyl-3-hydroxy-2-methyl-propionic acid, methyl ester
CID 560423
Ethyl 6-(acetyloxy)cyclohex-1-ene-1-carboxylate
CID 13929854
dimethyl 2-[(E)-7-methoxycarbonyloxyhept-5-enyl]propanedioate
CID 11220370

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-3-(cyclobuten-1-yl)-2-methylpropanoate?
The IUPAC name of methyl 3-acetyloxy-3-(cyclobuten-1-yl)-2-methylpropanoate (CID 539620) is methyl 3-acetyloxy-3-(cyclobuten-1-yl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-acetyloxy-3-(cyclobuten-1-yl)-2-methylpropanoate?
The canonical SMILES for methyl 3-acetyloxy-3-(cyclobuten-1-yl)-2-methylpropanoate is COC(=O)C(C)C(OC(C)=O)C1=CCC1.
What is the InChIKey of methyl 3-acetyloxy-3-(cyclobuten-1-yl)-2-methylpropanoate?
The InChIKey is IVHBNFCTEKRRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(11(13)14-3)10(15-8(2)12)9-5-4-6-9/h5,7,10H,4,6H2,1-3H3.
What are the key properties of methyl 3-acetyloxy-3-(cyclobuten-1-yl)-2-methylpropanoate?
methyl 3-acetyloxy-3-(cyclobuten-1-yl)-2-methylpropanoate has a molecular weight of 212.25 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-3-(cyclobuten-1-yl)-2-methylpropanoate is sourced from PubChem (CID 539620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).