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

C15H22O3 — CID 102378135

IUPACtert-butyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(=O)C2=C(CCCC2)C1
InChIInChI=1S/C15H22O3/c1-15(2,3)18-14(17)11-8-10-6-4-5-7-12(10)13(16)9-11/h11H,4-9H2,1-3H3
InChIKeyNXSFYARJHBTJDA-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.18
Rot. Bonds1

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

tert-butyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate (PubChem CID 102378135) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is tert-butyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate
PubChem CID102378135
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nametert-butyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(=O)C2=C(CCCC2)C1
InChIInChI=1S/C15H22O3/c1-15(2,3)18-14(17)11-8-10-6-4-5-7-12(10)13(16)9-11/h11H,4-9H2,1-3H3
InChIKeyNXSFYARJHBTJDA-UHFFFAOYSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 359289
Methyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate
CID 14199208
Methyl 2-(2-oxo-3,4-dipropylcyclopent-3-en-1-yl)acetate
CID 101417802
Methyl 2-(3-ethyl-4-methyl-2-oxocyclopent-3-en-1-yl)acetate
CID 353899
Methyl 1,2,3,4,5,6,7,8-octahydronaphthalene-2-carboxylate
CID 12171504
Ethyl 2-methyl-4-oxo-3-pentylcyclopent-2-ene-1-carboxylate
CID 13372544
Ethyl 2-(4-isobutyl-2-oxocyclohex-3-enyl)propionate
CID 20347224
3-butyl-4,5,7,8-tetrahydro-3H-chromene-2,6-dione
CID 21569636
3-propan-2-yl-4,5,7,8-tetrahydro-3H-chromene-2,6-dione
CID 21569657
6-(Carbethoxymethyl)-3-n-butyl-2-cyclohexen-1-one
CID 21671609
tert-butyl 6-hydroxy-4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate
CID 57031762
Ethyl 2-(5,7,8-trimethyl-1-oxo-2,3,4,6-tetrahydronaphthalen-6-id-2-yl)acetate;yttrium
CID 57702284

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate?
The IUPAC name of tert-butyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate (CID 102378135) is tert-butyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate is CC(C)(C)OC(=O)C1CC(=O)C2=C(CCCC2)C1.
What is the InChIKey of tert-butyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate?
The InChIKey is NXSFYARJHBTJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-15(2,3)18-14(17)11-8-10-6-4-5-7-12(10)13(16)9-11/h11H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate?
tert-butyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 102378135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).