methyl 2-oxo-3,4,5,6,7,8-hexahydroazulene-3a-carboxylate

C12H16O3 — CID 14065165

IUPACmethyl 2-oxo-3,4,5,6,7,8-hexahydroazulene-3a-carboxylate
SMILESCOC(=O)C12CCCCCC1=CC(=O)C2
InChIInChI=1S/C12H16O3/c1-15-11(14)12-6-4-2-3-5-9(12)7-10(13)8-12/h7H,2-6,8H2,1H3
InChIKeyYKVIOZMKEWGADJ-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.01
Rot. Bonds1

About methyl 2-oxo-3,4,5,6,7,8-hexahydroazulene-3a-carboxylate

methyl 2-oxo-3,4,5,6,7,8-hexahydroazulene-3a-carboxylate (PubChem CID 14065165) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 2-oxo-3,4,5,6,7,8-hexahydroazulene-3a-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-3,4,5,6,7,8-hexahydroazulene-3a-carboxylate
PubChem CID14065165
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl 2-oxo-3,4,5,6,7,8-hexahydroazulene-3a-carboxylate
SMILESCOC(=O)C12CCCCCC1=CC(=O)C2
InChIInChI=1S/C12H16O3/c1-15-11(14)12-6-4-2-3-5-9(12)7-10(13)8-12/h7H,2-6,8H2,1H3
InChIKeyYKVIOZMKEWGADJ-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,3aS,9aR,9bR)-3,6,9-trimethyl-3-(2-methylpropyl)-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
CID 101222503
(3S,3aS,9aS,9bS)-3,6,9,9a-tetramethyl-3a,4,5,6,6a,9b-hexahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 44460695
(3S,3aS,9aS,9bR)-3,3a,6,9-tetramethyl-4,5,9a,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 162951228
methyl 2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate
CID 10035532
ethyl 6-oxo-2,3,4,7,8,9-hexahydro-1H-benzo[7]annulene-9a-carboxylate
CID 10513982
ethyl 7-oxo-2,3,3a,4,5,6-hexahydro-1H-azulene-5-carboxylate
CID 13545269
3,3a,4,5,6,7-Hexahydro-inden-2-on-3a-carbonsaureethylester
CID 13758944
methyl (1S)-1-methyl-2-[(2S,3Z,5E)-2-methylhepta-3,5-dienyl]-4-oxocyclopent-2-ene-1-carboxylate
CID 49831682
Ethyl 2-(1,4-dimethyl-2-oxocyclohex-3-en-1-yl)acetate
CID 85583620
4,5,6,7,8,8a-Hexahydro-1H-azulen-2-on-4-carbonsauremethylester
CID 129891245
tert-butyl 2-oxo-4,5,6,7-tetrahydro-3H-indene-3a-carboxylate
CID 134861927
methyl 2-ethyl-4-oxo-1-[(E)-3-trimethylstannylbut-2-enyl]cyclopent-2-ene-1-carboxylate
CID 134875277

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-3,4,5,6,7,8-hexahydroazulene-3a-carboxylate?
The IUPAC name of methyl 2-oxo-3,4,5,6,7,8-hexahydroazulene-3a-carboxylate (CID 14065165) is methyl 2-oxo-3,4,5,6,7,8-hexahydroazulene-3a-carboxylate.
What is the SMILES notation for methyl 2-oxo-3,4,5,6,7,8-hexahydroazulene-3a-carboxylate?
The canonical SMILES for methyl 2-oxo-3,4,5,6,7,8-hexahydroazulene-3a-carboxylate is COC(=O)C12CCCCCC1=CC(=O)C2.
What is the InChIKey of methyl 2-oxo-3,4,5,6,7,8-hexahydroazulene-3a-carboxylate?
The InChIKey is YKVIOZMKEWGADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-15-11(14)12-6-4-2-3-5-9(12)7-10(13)8-12/h7H,2-6,8H2,1H3.
What are the key properties of methyl 2-oxo-3,4,5,6,7,8-hexahydroazulene-3a-carboxylate?
methyl 2-oxo-3,4,5,6,7,8-hexahydroazulene-3a-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3,4,5,6,7,8-hexahydroazulene-3a-carboxylate is sourced from PubChem (CID 14065165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).