ethyl 6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hex-2-ynoate

C19H22O3 — CID 25033850

IUPACethyl 6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hex-2-ynoate
SMILESCCOC(=O)C#CCCCC1(C)CCc2ccccc2C1=O
InChIInChI=1S/C19H22O3/c1-3-22-17(20)11-5-4-8-13-19(2)14-12-15-9-6-7-10-16(15)18(19)21/h6-7,9-10H,3-4,8,12-14H2,1-2H3
InChIKeyCPBXMHCCOJIZIS-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.56
Rot. Bonds4

About ethyl 6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hex-2-ynoate

ethyl 6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hex-2-ynoate (PubChem CID 25033850) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl 6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hex-2-ynoate.

Molecular Properties

Compound Nameethyl 6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hex-2-ynoate
PubChem CID25033850
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Nameethyl 6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hex-2-ynoate
SMILESCCOC(=O)C#CCCCC1(C)CCc2ccccc2C1=O
InChIInChI=1S/C19H22O3/c1-3-22-17(20)11-5-4-8-13-19(2)14-12-15-9-6-7-10-16(15)18(19)21/h6-7,9-10H,3-4,8,12-14H2,1-2H3
InChIKeyCPBXMHCCOJIZIS-UHFFFAOYSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(2-methyl-3-oxo-1H-inden-2-yl)hex-2-ynoate
CID 102588969
2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one
CID 11344499
ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate
CID 134953328
ethyl 2-benzyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 12858249
(2S)-2-methyl-2-prop-2-enyl-3,4-dihydronaphthalen-1-one
CID 45096682
ethyl 7-(6-methyl-7-oxo-1,4-dioxaspiro[4.5]decan-6-yl)hept-2-ynoate
CID 134834195
ethyl 8-phenylmethoxyoct-2-ynoate
CID 71423797
(2R)-2-hydroxy-2-methyl-3,4-dihydronaphthalen-1-one
CID 14120941
ethyl 7-(2-oxocyclohexyl)hept-2-ynoate
CID 11622945
2-methyl-2-(4-methylphenyl)-3,4-dihydronaphthalen-1-one
CID 86243907
ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate
CID 135016562
2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-2-methyl-3,4-dihydronaphthalen-1-one
CID 21444520

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hex-2-ynoate?
The IUPAC name of ethyl 6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hex-2-ynoate (CID 25033850) is ethyl 6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hex-2-ynoate.
What is the SMILES notation for ethyl 6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hex-2-ynoate?
The canonical SMILES for ethyl 6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hex-2-ynoate is CCOC(=O)C#CCCCC1(C)CCc2ccccc2C1=O.
What is the InChIKey of ethyl 6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hex-2-ynoate?
The InChIKey is CPBXMHCCOJIZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-3-22-17(20)11-5-4-8-13-19(2)14-12-15-9-6-7-10-16(15)18(19)21/h6-7,9-10H,3-4,8,12-14H2,1-2H3.
What are the key properties of ethyl 6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hex-2-ynoate?
ethyl 6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hex-2-ynoate has a molecular weight of 298.38 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hex-2-ynoate is sourced from PubChem (CID 25033850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).