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

C13H18O4 — CID 22168882

IUPAC(4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC2C(=O)OCCC12C
InChIInChI=1S/C13H18O4/c1-8(2)11(14)17-10-5-4-9-12(15)16-7-6-13(9,10)3/h9-10H,1,4-7H2,2-3H3
InChIKeyOOZXGSNRQPOCQZ-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.84
Rot. Bonds2

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

(4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate (PubChem CID 22168882) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate
PubChem CID22168882
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC2C(=O)OCCC12C
InChIInChI=1S/C13H18O4/c1-8(2)11(14)17-10-5-4-9-12(15)16-7-6-13(9,10)3/h9-10H,1,4-7H2,2-3H3
InChIKeyOOZXGSNRQPOCQZ-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.84
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
(1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate
CID 22168872
2-methylprop-2-enoic acid;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 66952615
(1-methyl-7-propan-2-yl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 129103074
(2-oxooxolan-3-yl) 3-(2-methylprop-2-enoyloxy)cyclobutane-1-carboxylate
CID 70669312
(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 58734533
1-[(3R)-3-methyl-2-oxooxolan-3-yl]ethyl 2-methylprop-2-enoate
CID 166649248
1-(3-methyl-2-oxooxolan-3-yl)ethyl 2-methylprop-2-enoate
CID 132519026
(4-hydroxy-5a-methyl-3-methylidene-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl) 2-methylprop-2-enoate
CID 163030161
[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl] 2-methylprop-2-enoate
CID 20643847
(2,2,3-trimethyl-4-tricyclo[4.2.0.01,3]octanyl) 2-methylprop-2-enoate
CID 129103079
(3,3-dimethyl-1,4-dioxan-2-yl) 2-methylprop-2-enoate
CID 58183564

Frequently Asked Questions

What is the IUPAC name of (4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate?
The IUPAC name of (4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate (CID 22168882) is (4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate?
The canonical SMILES for (4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC2C(=O)OCCC12C.
What is the InChIKey of (4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate?
The InChIKey is OOZXGSNRQPOCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-8(2)11(14)17-10-5-4-9-12(15)16-7-6-13(9,10)3/h9-10H,1,4-7H2,2-3H3.
What are the key properties of (4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate?
(4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate has a molecular weight of 238.28 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 22168882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).