methyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate

C13H16O3 — CID 14023134

IUPACmethyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
SMILESC=C(C)C1C=CC2CCC(=O)C21C(=O)OC
InChIInChI=1S/C13H16O3/c1-8(2)10-6-4-9-5-7-11(14)13(9,10)12(15)16-3/h4,6,9-10H,1,5,7H2,2-3H3
InChIKeyXVTCCBKGTHINCZ-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.89
Rot. Bonds2

About methyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate

methyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate (PubChem CID 14023134) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
PubChem CID14023134
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
SMILESC=C(C)C1C=CC2CCC(=O)C21C(=O)OC
InChIInChI=1S/C13H16O3/c1-8(2)10-6-4-9-5-7-11(14)13(9,10)12(15)16-3/h4,6,9-10H,1,5,7H2,2-3H3
InChIKeyXVTCCBKGTHINCZ-UHFFFAOYSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,3Z,13S)-5-acetyloxy-17-oxobicyclo[11.4.0]heptadec-3-ene-1-carboxylate
CID 177488816
methyl (3aR,8aR)-4-methylidene-3-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
CID 101410562
trans-methyl (1R,2S)-1,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 11116480
methyl (1R,2S,11R,12S)-9-methyl-10-oxo-9-azatetracyclo[10.2.2.02,11.03,8]hexadeca-3,5,7,13-tetraene-2-carboxylate
CID 11098517
methyl (1S,4R,8S,9S)-10,12-dioxotricyclo[6.2.2.04,9]dodec-5-ene-9-carboxylate
CID 102356416
tetramethyl tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,10,11,12-tetracarboxylate
CID 14786939
methyl 5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate
CID 5250052
methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 134975616
methyl 1-methyl-2-methylidene-5-oxocyclopentane-1-carboxylate
CID 15064856
methyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate
CID 100959868
methyl (3aR,6S,6aS,9aR,9bS)-6-methyl-1,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-c]furan-9a-carboxylate
CID 15432640
methyl (3aS,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate
CID 139188011

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate?
The IUPAC name of methyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate (CID 14023134) is methyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate.
What is the SMILES notation for methyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate?
The canonical SMILES for methyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate is C=C(C)C1C=CC2CCC(=O)C21C(=O)OC.
What is the InChIKey of methyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate?
The InChIKey is XVTCCBKGTHINCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8(2)10-6-4-9-5-7-11(14)13(9,10)12(15)16-3/h4,6,9-10H,1,5,7H2,2-3H3.
What are the key properties of methyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate?
methyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate is sourced from PubChem (CID 14023134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).