(5,5-dimethyl-2-oxooxolan-3-yl) 3-prop-2-enoyloxybicyclo[1.1.0]butane-1-carboxylate

C14H16O6 — CID 70670214

IUPAC(5,5-dimethyl-2-oxooxolan-3-yl) 3-prop-2-enoyloxybicyclo[1.1.0]butane-1-carboxylate
SMILESC=CC(=O)OC12CC1(C(=O)OC1CC(C)(C)OC1=O)C2
InChIInChI=1S/C14H16O6/c1-4-9(15)19-14-6-13(14,7-14)11(17)18-8-5-12(2,3)20-10(8)16/h4,8H,1,5-7H2,2-3H3
InChIKeyNZRMOWPNPPLWTL-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.89
Rot. Bonds4

About (5,5-dimethyl-2-oxooxolan-3-yl) 3-prop-2-enoyloxybicyclo[1.1.0]butane-1-carboxylate

(5,5-dimethyl-2-oxooxolan-3-yl) 3-prop-2-enoyloxybicyclo[1.1.0]butane-1-carboxylate (PubChem CID 70670214) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is (5,5-dimethyl-2-oxooxolan-3-yl) 3-prop-2-enoyloxybicyclo[1.1.0]butane-1-carboxylate.

Molecular Properties

Compound Name(5,5-dimethyl-2-oxooxolan-3-yl) 3-prop-2-enoyloxybicyclo[1.1.0]butane-1-carboxylate
PubChem CID70670214
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name(5,5-dimethyl-2-oxooxolan-3-yl) 3-prop-2-enoyloxybicyclo[1.1.0]butane-1-carboxylate
SMILESC=CC(=O)OC12CC1(C(=O)OC1CC(C)(C)OC1=O)C2
InChIInChI=1S/C14H16O6/c1-4-9(15)19-14-6-13(14,7-14)11(17)18-8-5-12(2,3)20-10(8)16/h4,8H,1,5-7H2,2-3H3
InChIKeyNZRMOWPNPPLWTL-UHFFFAOYSA-N
XLogP0.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5,5-dimethyl-2-oxooxolan-3-yl) 3-prop-2-enoyloxybicyclo[1.1.0]butane-1-carboxylate with MolForge

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Related Compounds

(1-methyl-3-oxocyclobutyl) prop-2-enoate
CID 154597536
(2,3-dimethyl-1,4-dioxocan-2-yl) prop-2-enoate
CID 58183504
(2,2,3-trimethyl-5-oxooxolan-3-yl) prop-2-enoate
CID 22650073
(4,5,5-trimethyl-2-oxooxolan-3-yl) prop-2-enoate
CID 66919881
(2-methyl-5-oxooxolan-2-yl) prop-2-enoate
CID 67204162
(2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate
CID 141243860
(6,9-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) prop-2-enoate
CID 151764995
methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 71730017
dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
(7-acetyloxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) prop-2-enoate
CID 134187130
(8-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate
CID 22168877
1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59083544

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-2-oxooxolan-3-yl) 3-prop-2-enoyloxybicyclo[1.1.0]butane-1-carboxylate?
The IUPAC name of (5,5-dimethyl-2-oxooxolan-3-yl) 3-prop-2-enoyloxybicyclo[1.1.0]butane-1-carboxylate (CID 70670214) is (5,5-dimethyl-2-oxooxolan-3-yl) 3-prop-2-enoyloxybicyclo[1.1.0]butane-1-carboxylate.
What is the SMILES notation for (5,5-dimethyl-2-oxooxolan-3-yl) 3-prop-2-enoyloxybicyclo[1.1.0]butane-1-carboxylate?
The canonical SMILES for (5,5-dimethyl-2-oxooxolan-3-yl) 3-prop-2-enoyloxybicyclo[1.1.0]butane-1-carboxylate is C=CC(=O)OC12CC1(C(=O)OC1CC(C)(C)OC1=O)C2.
What is the InChIKey of (5,5-dimethyl-2-oxooxolan-3-yl) 3-prop-2-enoyloxybicyclo[1.1.0]butane-1-carboxylate?
The InChIKey is NZRMOWPNPPLWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-4-9(15)19-14-6-13(14,7-14)11(17)18-8-5-12(2,3)20-10(8)16/h4,8H,1,5-7H2,2-3H3.
What are the key properties of (5,5-dimethyl-2-oxooxolan-3-yl) 3-prop-2-enoyloxybicyclo[1.1.0]butane-1-carboxylate?
(5,5-dimethyl-2-oxooxolan-3-yl) 3-prop-2-enoyloxybicyclo[1.1.0]butane-1-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-2-oxooxolan-3-yl) 3-prop-2-enoyloxybicyclo[1.1.0]butane-1-carboxylate is sourced from PubChem (CID 70670214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).