(1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate

C12H16O4 — CID 22168872

IUPAC(1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC2C(=O)OCCC12
InChIInChI=1S/C12H16O4/c1-7(2)11(13)16-10-4-3-9-8(10)5-6-15-12(9)14/h8-10H,1,3-6H2,2H3
InChIKeyFFIUYPHLNHLJOQ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.45
Rot. Bonds2

About (1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate

(1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate (PubChem CID 22168872) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate
PubChem CID22168872
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC2C(=O)OCCC12
InChIInChI=1S/C12H16O4/c1-7(2)11(13)16-10-4-3-9-8(10)5-6-15-12(9)14/h8-10H,1,3-6H2,2H3
InChIKeyFFIUYPHLNHLJOQ-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 143365262
(2-oxooxolan-3-yl) 3-(2-methylprop-2-enoyloxy)cyclobutane-1-carboxylate
CID 70669312
[(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate
CID 126487493
(2,4-dimethylcyclohexyl) 2-methylprop-2-enoate
CID 66694520
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl 2-methylprop-2-enoate
CID 18400373
[(1R)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-1-yl] 2-methylprop-2-enoate
CID 18448264
(5-methylidene-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 159173687
3-prop-1-en-2-yloxyoxolan-2-one
CID 145146780
(10-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 22168867
methyl (3R)-2-oxooxolane-3-carboxylate
CID 86310576
(4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate
CID 22168882
oxiran-2-yl 2-methylprop-2-enoate
CID 20678066

Frequently Asked Questions

What is the IUPAC name of (1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate?
The IUPAC name of (1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate (CID 22168872) is (1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC2C(=O)OCCC12.
What is the InChIKey of (1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate?
The InChIKey is FFIUYPHLNHLJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-7(2)11(13)16-10-4-3-9-8(10)5-6-15-12(9)14/h8-10H,1,3-6H2,2H3.
What are the key properties of (1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate?
(1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate has a molecular weight of 224.26 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 22168872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).