methyl 6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate

C11H12O5 — CID 74944365

IUPACmethyl 6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate
SMILESCC=C1C(=O)OC2CC1C(C(=O)OC)=CO2
InChIInChI=1S/C11H12O5/c1-3-6-7-4-9(16-11(6)13)15-5-8(7)10(12)14-2/h3,5,7,9H,4H2,1-2H3
InChIKeyOZAAZKVZLIUCSD-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.91
Rot. Bonds1

About methyl 6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate

methyl 6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate (PubChem CID 74944365) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is methyl 6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate
PubChem CID74944365
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Namemethyl 6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate
SMILESCC=C1C(=O)OC2CC1C(C(=O)OC)=CO2
InChIInChI=1S/C11H12O5/c1-3-6-7-4-9(16-11(6)13)15-5-8(7)10(12)14-2/h3,5,7,9H,4H2,1-2H3
InChIKeyOZAAZKVZLIUCSD-UHFFFAOYSA-N
XLogP0.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate with MolForge

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Related Compounds

4-(2,6-dimethoxyoxan-4-yl)-2H-furan-5-one
CID 162885463
methyl 2-[(4R)-3-ethylidene-2-oxooxan-4-yl]acetate
CID 162989246
methyl (1R,5R,6Z)-6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate
CID 44241606
(3-Ethylidene-2-oxotetrahydropyran-4-yl)-acetic acid methyl ester
CID 74832966
methyl (2R,4R)-2-ethoxy-4-ethyl-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506602
methyl (2R,4S)-2-ethoxy-4-ethyl-6-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506603
methyl (4S,5E,6S)-5-ethylidene-6-methoxy-4-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 168340622
ethyl (E)-4-methyl-2-[3-(oxan-2-yloxy)propyl]hex-2-enoate
CID 57408676
6-Ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylic acid
CID 74944329
Methyl 2-(5-ethylidene-2-oxooxan-4-yl)prop-2-enoate
CID 169226350
methyl 2-[(4R,5E)-5-ethylidene-2-oxooxan-4-yl]prop-2-enoate
CID 169226351
2,11-Dioxatricyclo[5.4.0.04,8]undeca-4,6-dien-3-one
CID 175890275

Frequently Asked Questions

What is the IUPAC name of methyl 6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate?
The IUPAC name of methyl 6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate (CID 74944365) is methyl 6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate.
What is the SMILES notation for methyl 6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate?
The canonical SMILES for methyl 6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate is CC=C1C(=O)OC2CC1C(C(=O)OC)=CO2.
What is the InChIKey of methyl 6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate?
The InChIKey is OZAAZKVZLIUCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-3-6-7-4-9(16-11(6)13)15-5-8(7)10(12)14-2/h3,5,7,9H,4H2,1-2H3.
What are the key properties of methyl 6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate?
methyl 6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate has a molecular weight of 224.21 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-ethylidene-7-oxo-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate is sourced from PubChem (CID 74944365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).