ethyl 1,8,8-trimethyl-6-oxo-2,3,4,7-tetrahydronaphthalene-2-carboxylate

C16H22O3 — CID 12720638

IUPACethyl 1,8,8-trimethyl-6-oxo-2,3,4,7-tetrahydronaphthalene-2-carboxylate
SMILESCCOC(=O)C1CCC2=CC(=O)CC(C)(C)C2=C1C
InChIInChI=1S/C16H22O3/c1-5-19-15(18)13-7-6-11-8-12(17)9-16(3,4)14(11)10(13)2/h8,13H,5-7,9H2,1-4H3
InChIKeyREWIGJHVLXIECJ-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.20
Rot. Bonds2

About ethyl 1,8,8-trimethyl-6-oxo-2,3,4,7-tetrahydronaphthalene-2-carboxylate

ethyl 1,8,8-trimethyl-6-oxo-2,3,4,7-tetrahydronaphthalene-2-carboxylate (PubChem CID 12720638) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl 1,8,8-trimethyl-6-oxo-2,3,4,7-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,8,8-trimethyl-6-oxo-2,3,4,7-tetrahydronaphthalene-2-carboxylate
PubChem CID12720638
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nameethyl 1,8,8-trimethyl-6-oxo-2,3,4,7-tetrahydronaphthalene-2-carboxylate
SMILESCCOC(=O)C1CCC2=CC(=O)CC(C)(C)C2=C1C
InChIInChI=1S/C16H22O3/c1-5-19-15(18)13-7-6-11-8-12(17)9-16(3,4)14(11)10(13)2/h8,13H,5-7,9H2,1-4H3
InChIKeyREWIGJHVLXIECJ-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,8,8-trimethyl-6-oxo-2,3,4,7-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of ethyl 1,8,8-trimethyl-6-oxo-2,3,4,7-tetrahydronaphthalene-2-carboxylate (CID 12720638) is ethyl 1,8,8-trimethyl-6-oxo-2,3,4,7-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 1,8,8-trimethyl-6-oxo-2,3,4,7-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl 1,8,8-trimethyl-6-oxo-2,3,4,7-tetrahydronaphthalene-2-carboxylate is CCOC(=O)C1CCC2=CC(=O)CC(C)(C)C2=C1C.
What is the InChIKey of ethyl 1,8,8-trimethyl-6-oxo-2,3,4,7-tetrahydronaphthalene-2-carboxylate?
The InChIKey is REWIGJHVLXIECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-5-19-15(18)13-7-6-11-8-12(17)9-16(3,4)14(11)10(13)2/h8,13H,5-7,9H2,1-4H3.
What are the key properties of ethyl 1,8,8-trimethyl-6-oxo-2,3,4,7-tetrahydronaphthalene-2-carboxylate?
ethyl 1,8,8-trimethyl-6-oxo-2,3,4,7-tetrahydronaphthalene-2-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,8,8-trimethyl-6-oxo-2,3,4,7-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 12720638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).