methyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate

C12H18O3 — CID 121006982

IUPACmethyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
SMILESCOC(=O)C1CC(=O)CC2CCCCC21
InChIInChI=1S/C12H18O3/c1-15-12(14)11-7-9(13)6-8-4-2-3-5-10(8)11/h8,10-11H,2-7H2,1H3
InChIKeyNWBSTOZGOQTPJF-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.94
Rot. Bonds1

About methyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate

methyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate (PubChem CID 121006982) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
PubChem CID121006982
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
SMILESCOC(=O)C1CC(=O)CC2CCCCC21
InChIInChI=1S/C12H18O3/c1-15-12(14)11-7-9(13)6-8-4-2-3-5-10(8)11/h8,10-11H,2-7H2,1H3
InChIKeyNWBSTOZGOQTPJF-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate with MolForge

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Related Compounds

methyl 2-(2-methoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 86175836
trans-(1R,2R)-2-methoxycarbonyl-4-oxocyclopentane-1-carboxylic acid
CID 118988969
4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 130036900
methyl 2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine-4-carboxylate
CID 84659219
methyl 2-cyclopentyl-3-oxocyclopentane-1-carboxylate
CID 21443736
methyl (1S,2S,4aS,8aR)-1-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 124921340
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820
trans-methyl (1S,2R)-2-ethyl-4-oxocyclopentane-1-carboxylate
CID 57027626
cis-methyl (1R,2S)-2-cyclohexyl-4-methylidenecyclohexane-1-carboxylate
CID 178021701
(3aR)-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
CID 139265840
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
methyl 4-cyclohexylpyrrolidine-3-carboxylate
CID 114486447

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate?
The IUPAC name of methyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate (CID 121006982) is methyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate?
The canonical SMILES for methyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate is COC(=O)C1CC(=O)CC2CCCCC21.
What is the InChIKey of methyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate?
The InChIKey is NWBSTOZGOQTPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-15-12(14)11-7-9(13)6-8-4-2-3-5-10(8)11/h8,10-11H,2-7H2,1H3.
What are the key properties of methyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate?
methyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 121006982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).