methyl 3-(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)propanoate

C11H14O4 — CID 15922322

IUPACmethyl 3-(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)propanoate
SMILESCOC(=O)CCC12C=CC(CC(=O)C1)O2
InChIInChI=1S/C11H14O4/c1-14-10(13)3-5-11-4-2-9(15-11)6-8(12)7-11/h2,4,9H,3,5-7H2,1H3
InChIKeyRNSXRRUKEWEIDN-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.00
Rot. Bonds3

About methyl 3-(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)propanoate

methyl 3-(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)propanoate (PubChem CID 15922322) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 3-(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)propanoate
PubChem CID15922322
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl 3-(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)propanoate
SMILESCOC(=O)CCC12C=CC(CC(=O)C1)O2
InChIInChI=1S/C11H14O4/c1-14-10(13)3-5-11-4-2-9(15-11)6-8(12)7-11/h2,4,9H,3,5-7H2,1H3
InChIKeyRNSXRRUKEWEIDN-UHFFFAOYSA-N
XLogP1.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)propanoate with MolForge

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Launch Full Analysis

Related Compounds

Negombatoperoxide C/D
CID 46939507
(1S,5R)-1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10750272
Methyl 5-methyl-2-oxo-8-oxabicyclo[3.2.1]oct-6-ene-6-carboxylate
CID 361140
(1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11829804
ethyl 2-[(1R,2S,5R)-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetate
CID 134897894
(+/-)-1S,2S,4R,5S-2,4-Dimethyl-1-(3-oxo-3-methoxypropyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 145925715
methyl 2-[(2S,5R,6R)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetate
CID 162415718
methyl 2-[(2R,5R,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetate
CID 162415892
(1S,5R)-7-methyl-1-(3-methylbut-3-enyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10798327
(1S,5R)-7-methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11528575
(1S,4R,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11680259
7-Methyl-1-(3-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 72996069

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)propanoate?
The IUPAC name of methyl 3-(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)propanoate (CID 15922322) is methyl 3-(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)propanoate.
What is the SMILES notation for methyl 3-(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)propanoate?
The canonical SMILES for methyl 3-(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)propanoate is COC(=O)CCC12C=CC(CC(=O)C1)O2.
What is the InChIKey of methyl 3-(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)propanoate?
The InChIKey is RNSXRRUKEWEIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-14-10(13)3-5-11-4-2-9(15-11)6-8(12)7-11/h2,4,9H,3,5-7H2,1H3.
What are the key properties of methyl 3-(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)propanoate?
methyl 3-(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)propanoate has a molecular weight of 210.23 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)propanoate is sourced from PubChem (CID 15922322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).