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

C13H18O3 — CID 14002574

IUPACethyl 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-1-carboxylate
SMILESCCOC(=O)C1CCCC2=C1C(=O)CCC2
InChIInChI=1S/C13H18O3/c1-2-16-13(15)10-7-3-5-9-6-4-8-11(14)12(9)10/h10H,2-8H2,1H3
InChIKeyGTMUUSUHDHOGHY-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.40
Rot. Bonds2

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

ethyl 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-1-carboxylate (PubChem CID 14002574) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-1-carboxylate
PubChem CID14002574
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-1-carboxylate
SMILESCCOC(=O)C1CCCC2=C1C(=O)CCC2
InChIInChI=1S/C13H18O3/c1-2-16-13(15)10-7-3-5-9-6-4-8-11(14)12(9)10/h10H,2-8H2,1H3
InChIKeyGTMUUSUHDHOGHY-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2,3-dimethyl-4-oxo-2-cyclohexene-1-carboxylate
CID 13445702
4-Carbethoxy-2-ethyl-3-methyl-2-cyclohexen-1-one
CID 100071
tert-butyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate
CID 102378135
ethyl 3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 359289
ethyl 7-oxo-2,3,3a,4,5,6-hexahydro-1H-azulene-5-carboxylate
CID 13545269
Methyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate
CID 14199208
5-(2-Cyclohexyl-3,4-dioxocyclobuten-1-yl)pentyl acetate
CID 85673613
2-(2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl)acetic acid
CID 91076671
4,7-Dimethyl-3,4,5,6,7,8-hexahydroisochromen-1-one
CID 91399110
Methyl 2-(2-oxo-3,4-dipropylcyclopent-3-en-1-yl)acetate
CID 101417802
ethyl (2E)-2-ethylidene-3-oxocycloheptane-1-carboxylate
CID 134924618
Methyl 2-(3-ethyl-4-methyl-2-oxocyclopent-3-en-1-yl)acetate
CID 353899

Frequently Asked Questions

What is the IUPAC name of ethyl 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-1-carboxylate?
The IUPAC name of ethyl 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-1-carboxylate (CID 14002574) is ethyl 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-1-carboxylate is CCOC(=O)C1CCCC2=C1C(=O)CCC2.
What is the InChIKey of ethyl 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-1-carboxylate?
The InChIKey is GTMUUSUHDHOGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-16-13(15)10-7-3-5-9-6-4-8-11(14)12(9)10/h10H,2-8H2,1H3.
What are the key properties of ethyl 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-1-carboxylate?
ethyl 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-1-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-oxo-2,3,4,5,6,7-hexahydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 14002574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).