methyl 4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate

C14H20O3 — CID 11149068

IUPACmethyl 4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)C12CCC(=O)C=C1CCCC2(C)C
InChIInChI=1S/C14H20O3/c1-13(2)7-4-5-10-9-11(15)6-8-14(10,13)12(16)17-3/h9H,4-8H2,1-3H3
InChIKeyLMUFZQAJKRHFHU-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.65
Rot. Bonds1

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

methyl 4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate (PubChem CID 11149068) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
PubChem CID11149068
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl 4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)C12CCC(=O)C=C1CCCC2(C)C
InChIInChI=1S/C14H20O3/c1-13(2)7-4-5-10-9-11(15)6-8-14(10,13)12(16)17-3/h9H,4-8H2,1-3H3
InChIKeyLMUFZQAJKRHFHU-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
CID 100968
methyl 2-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 273418
(8a-[(acetyloxy)methyl]-5-methyl-6-oxo-2,3,4,6,7,8-hexahydro-1(1H)-naphthalenyl)methyl acetate
CID 4329065
methyl (4aR,10aS)-1,1-dimethyl-5,6,9-trioxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
CID 155532075
Ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3789200
Methyl (2,5,5,8a-tetramethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl)acetate
CID 2850485
methyl (1S,4aS,10aR)-1,4a-dimethyl-5,6-dioxo-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 145980417
ethyl (1S)-5,7-dioxo-2,3,4,4a-tetrahydro-1H-naphthalene-1-carboxylate
CID 164610900
Acremeremophilane H
CID 132520161
[(1S,8aS)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] acetate
CID 2752855
Methyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate
CID 4420786
Labd-7-en-15-oic acid, 6-oxo-, methyl ester
CID 630546

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of methyl 4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate (CID 11149068) is methyl 4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for methyl 4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for methyl 4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate is COC(=O)C12CCC(=O)C=C1CCCC2(C)C.
What is the InChIKey of methyl 4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate?
The InChIKey is LMUFZQAJKRHFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-13(2)7-4-5-10-9-11(15)6-8-14(10,13)12(16)17-3/h9H,4-8H2,1-3H3.
What are the key properties of methyl 4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate?
methyl 4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 11149068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).