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

C12H16O3 — CID 102378136

IUPACmethyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)C1CC(=O)C2=C(CCCC2)C1
InChIInChI=1S/C12H16O3/c1-15-12(14)9-6-8-4-2-3-5-10(8)11(13)7-9/h9H,2-7H2,1H3
InChIKeyIXXCSKAQJPNJTG-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.01
Rot. Bonds1

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

methyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate (PubChem CID 102378136) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate
PubChem CID102378136
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)C1CC(=O)C2=C(CCCC2)C1
InChIInChI=1S/C12H16O3/c1-15-12(14)9-6-8-4-2-3-5-10(8)11(13)7-9/h9H,2-7H2,1H3
InChIKeyIXXCSKAQJPNJTG-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

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

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Related Compounds

tert-butyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate
CID 102378135
methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
CID 134970213
ethyl 3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 359289
methyl 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate
CID 16205809
Methyl 2-(4-methyl-2-oxocyclohex-3-en-1-yl)propanoate
CID 13946048
methyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 10750942
methyl (3aR,9aS)-1-oxo-5,6,7,8,9,9a-hexahydro-4H-cyclopenta[b]naphthalene-3a-carboxylate
CID 11715739
Methyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate
CID 14199208
Dimethyl 7-oxo-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-cis-2,3-dicarboxylate
CID 73330306
Methyl 7-oxo-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-2-carboxylate
CID 73330309
Dimethyl 7-oxo-2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene-trans-2,3-dicarboxylate
CID 73330311
2-(2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl)acetic acid
CID 91076671

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate?
The IUPAC name of methyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate (CID 102378136) is methyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate is COC(=O)C1CC(=O)C2=C(CCCC2)C1.
What is the InChIKey of methyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate?
The InChIKey is IXXCSKAQJPNJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-15-12(14)9-6-8-4-2-3-5-10(8)11(13)7-9/h9H,2-7H2,1H3.
What are the key properties of methyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate?
methyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-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 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 102378136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).