(5-methylidene-6-oxocyclohexen-1-yl)methyl acetate

C10H12O3 — CID 101419250

IUPAC(5-methylidene-6-oxocyclohexen-1-yl)methyl acetate
SMILESC=C1CCC=C(COC(C)=O)C1=O
InChIInChI=1S/C10H12O3/c1-7-4-3-5-9(10(7)12)6-13-8(2)11/h5H,1,3-4,6H2,2H3
InChIKeyWBVHFFMRXAYSBM-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.39
Rot. Bonds2

About (5-methylidene-6-oxocyclohexen-1-yl)methyl acetate

(5-methylidene-6-oxocyclohexen-1-yl)methyl acetate (PubChem CID 101419250) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (5-methylidene-6-oxocyclohexen-1-yl)methyl acetate.

Molecular Properties

Compound Name(5-methylidene-6-oxocyclohexen-1-yl)methyl acetate
PubChem CID101419250
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(5-methylidene-6-oxocyclohexen-1-yl)methyl acetate
SMILESC=C1CCC=C(COC(C)=O)C1=O
InChIInChI=1S/C10H12O3/c1-7-4-3-5-9(10(7)12)6-13-8(2)11/h5H,1,3-4,6H2,2H3
InChIKeyWBVHFFMRXAYSBM-UHFFFAOYSA-N
XLogP1.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-oxocyclopenten-1-yl)ethyl acetate
CID 13075020
(3-hydroxy-5-oxocyclopenten-1-yl)methyl acetate
CID 142487361
[3,7,8-tris(acetyloxymethyl)phenazin-2-yl]methyl acetate
CID 2748014
[3,5,7-tris(acetyloxymethyl)cycloocta-1,3,5,7-tetraen-1-yl]methyl acetate
CID 73449970
1H-cyclopenta[b]naphthalen-3-ylmethyl acetate
CID 143729639
[(1S,5Z,10S)-6-(hydroxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate
CID 162917039
[(3aR,5S,6E,10Z,11aR)-5-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 162987321
[(3aS,4S,6E,10Z,11aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 162949969
[(1S,5R)-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-en-8-yl]methyl acetate
CID 10539435
[(3aR,4S,6E,10Z,11aR)-4-acetyloxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl acetate
CID 101277394
(3,4,5-trihydroxy-6-oxocyclohexen-1-yl)methyl acetate
CID 72780163
methyl (3aS,6E,10Z,11aR)-10-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 163075854

Frequently Asked Questions

What is the IUPAC name of (5-methylidene-6-oxocyclohexen-1-yl)methyl acetate?
The IUPAC name of (5-methylidene-6-oxocyclohexen-1-yl)methyl acetate (CID 101419250) is (5-methylidene-6-oxocyclohexen-1-yl)methyl acetate.
What is the SMILES notation for (5-methylidene-6-oxocyclohexen-1-yl)methyl acetate?
The canonical SMILES for (5-methylidene-6-oxocyclohexen-1-yl)methyl acetate is C=C1CCC=C(COC(C)=O)C1=O.
What is the InChIKey of (5-methylidene-6-oxocyclohexen-1-yl)methyl acetate?
The InChIKey is WBVHFFMRXAYSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7-4-3-5-9(10(7)12)6-13-8(2)11/h5H,1,3-4,6H2,2H3.
What are the key properties of (5-methylidene-6-oxocyclohexen-1-yl)methyl acetate?
(5-methylidene-6-oxocyclohexen-1-yl)methyl acetate has a molecular weight of 180.20 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylidene-6-oxocyclohexen-1-yl)methyl acetate is sourced from PubChem (CID 101419250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).