ethyl 1-(4-ethoxy-4-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate

C19H28O4 — CID 100941295

IUPACethyl 1-(4-ethoxy-4-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate
SMILESCCOC(=O)CCCC1=C(C(=O)OCC)CCC2=C1CCCC2
InChIInChI=1S/C19H28O4/c1-3-22-18(20)11-7-10-16-15-9-6-5-8-14(15)12-13-17(16)19(21)23-4-2/h3-13H2,1-2H3
InChIKeyOZQPITDAAUDMDD-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.24
Rot. Bonds7

About ethyl 1-(4-ethoxy-4-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate

ethyl 1-(4-ethoxy-4-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate (PubChem CID 100941295) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is ethyl 1-(4-ethoxy-4-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-ethoxy-4-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate
PubChem CID100941295
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Nameethyl 1-(4-ethoxy-4-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate
SMILESCCOC(=O)CCCC1=C(C(=O)OCC)CCC2=C1CCCC2
InChIInChI=1S/C19H28O4/c1-3-22-18(20)11-7-10-16-15-9-6-5-8-14(15)12-13-17(16)19(21)23-4-2/h3-13H2,1-2H3
InChIKeyOZQPITDAAUDMDD-UHFFFAOYSA-N
XLogP4.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-(4-ethoxy-4-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate with MolForge

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Related Compounds

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CID 11833373
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CID 100941297
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CID 160747628
ethyl 4-(4-methylphenyl)butanoate
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diethyl icosanedioate
CID 5058538
cyclohexane;ethyl 4-hydroxybutanoate
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ethyl 2-iodocyclohexene-1-carboxylate
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ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
ethyl 3-(cyclohepten-1-yl)propanoate
CID 135031394
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CID 54193100
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-ethoxy-4-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate?
The IUPAC name of ethyl 1-(4-ethoxy-4-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate (CID 100941295) is ethyl 1-(4-ethoxy-4-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-ethoxy-4-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl 1-(4-ethoxy-4-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate is CCOC(=O)CCCC1=C(C(=O)OCC)CCC2=C1CCCC2.
What is the InChIKey of ethyl 1-(4-ethoxy-4-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate?
The InChIKey is OZQPITDAAUDMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-3-22-18(20)11-7-10-16-15-9-6-5-8-14(15)12-13-17(16)19(21)23-4-2/h3-13H2,1-2H3.
What are the key properties of ethyl 1-(4-ethoxy-4-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate?
ethyl 1-(4-ethoxy-4-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-ethoxy-4-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 100941295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).