methyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate

C9H12O3 — CID 173368776

IUPACmethyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate
SMILESCOC(=O)C=C1CCC2OC12C
InChIInChI=1S/C9H12O3/c1-9-6(5-8(10)11-2)3-4-7(9)12-9/h5,7H,3-4H2,1-2H3
InChIKeyONCVVVSFSBNWOZ-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.04
Rot. Bonds1

About methyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate

methyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate (PubChem CID 173368776) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate
PubChem CID173368776
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate
SMILESCOC(=O)C=C1CCC2OC12C
InChIInChI=1S/C9H12O3/c1-9-6(5-8(10)11-2)3-4-7(9)12-9/h5,7H,3-4H2,1-2H3
InChIKeyONCVVVSFSBNWOZ-UHFFFAOYSA-N
XLogP1.04
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z)-2-[(5S)-5-methyloxolan-2-ylidene]acetate
CID 12012875
methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-1-methylcyclohexane-1-carboxylate
CID 5355187
methyl (2Z)-2-[(3S,3aS)-3-methoxy-3a,6,6-trimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetate
CID 177493413
methyl (2E)-2-[(2R,6R,9S,12R,16S)-9-hydroxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ylidene]acetate
CID 58700679
methyl 2-[(1S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate
CID 162953192
methyl (2Z)-2-[(1'S,2'R,7'R,9'S,11'S,12'S,16'S)-2',16'-dimethyl-18'-oxospiro[1,3-dioxolane-2,5'-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane]-15'-ylidene]acetate
CID 134990529
methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10466192
methyl (2E)-2-[(3aS,4R,7aS)-4-hydroxy-3a-propyl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-ylidene]acetate
CID 101410292
methyl (2E)-2-[5-(iodomethyl)oxolan-2-ylidene]acetate
CID 11161842
methyl 2-(2-cyanocyclopentylidene)acetate
CID 70133524
methyl 2-(4-cyclohexylcyclohexylidene)acetate
CID 118992205
methyl (2Z)-2-[(4E)-4-(2-methoxy-2-oxoethylidene)oxolan-3-ylidene]acetate
CID 177429398

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate?
The IUPAC name of methyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate (CID 173368776) is methyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate.
What is the SMILES notation for methyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate?
The canonical SMILES for methyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate is COC(=O)C=C1CCC2OC12C.
What is the InChIKey of methyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate?
The InChIKey is ONCVVVSFSBNWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9-6(5-8(10)11-2)3-4-7(9)12-9/h5,7H,3-4H2,1-2H3.
What are the key properties of methyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate?
methyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate has a molecular weight of 168.19 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate is sourced from PubChem (CID 173368776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).