ethyl 6-(2-methyl-3-oxo-1H-inden-2-yl)hex-2-ynoate

C18H20O3 — CID 102588969

IUPACethyl 6-(2-methyl-3-oxo-1H-inden-2-yl)hex-2-ynoate
SMILESCCOC(=O)C#CCCCC1(C)Cc2ccccc2C1=O
InChIInChI=1S/C18H20O3/c1-3-21-16(19)11-5-4-8-12-18(2)13-14-9-6-7-10-15(14)17(18)20/h6-7,9-10H,3-4,8,12-13H2,1-2H3
InChIKeyNZJYREOGVXPUBU-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.17
Rot. Bonds4

About ethyl 6-(2-methyl-3-oxo-1H-inden-2-yl)hex-2-ynoate

ethyl 6-(2-methyl-3-oxo-1H-inden-2-yl)hex-2-ynoate (PubChem CID 102588969) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is ethyl 6-(2-methyl-3-oxo-1H-inden-2-yl)hex-2-ynoate.

Molecular Properties

Compound Nameethyl 6-(2-methyl-3-oxo-1H-inden-2-yl)hex-2-ynoate
PubChem CID102588969
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Nameethyl 6-(2-methyl-3-oxo-1H-inden-2-yl)hex-2-ynoate
SMILESCCOC(=O)C#CCCCC1(C)Cc2ccccc2C1=O
InChIInChI=1S/C18H20O3/c1-3-21-16(19)11-5-4-8-12-18(2)13-14-9-6-7-10-15(14)17(18)20/h6-7,9-10H,3-4,8,12-13H2,1-2H3
InChIKeyNZJYREOGVXPUBU-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.17
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-1-oxo-3,4-dihydronaphthalen-2-yl)hex-2-ynoate
CID 25033850
ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate
CID 134953328
2-(2-methyl-3-oxo-1H-inden-2-yl)acetonitrile
CID 122218044
2-(2-azidoethyl)-2-methyl-3H-inden-1-one
CID 59542335
ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate
CID 135016562
2-(2,2-dimethylpropyl)-2-methyl-3H-inden-1-one
CID 141404738
ethyl 8-phenylmethoxyoct-2-ynoate
CID 71423797
ethyl (2R)-2-(4-bromobut-2-enyl)-3-oxo-1H-indene-2-carboxylate
CID 6713288
ethyl 6-[[4-[(6-ethoxy-6-oxohex-4-ynoxy)methyl]phenyl]methoxy]hex-2-ynoate
CID 10740516
2,2-diethoxy-3H-inden-1-one
CID 11557601
3,3-dibutyl-2-ethyl-2-hydroxy-4H-naphthalen-1-one
CID 12992274
ethyl (3R)-3-ethyl-1-imino-3-methyl-2,4-dihydronaphthalene-2-carboxylate
CID 7071530

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-methyl-3-oxo-1H-inden-2-yl)hex-2-ynoate?
The IUPAC name of ethyl 6-(2-methyl-3-oxo-1H-inden-2-yl)hex-2-ynoate (CID 102588969) is ethyl 6-(2-methyl-3-oxo-1H-inden-2-yl)hex-2-ynoate.
What is the SMILES notation for ethyl 6-(2-methyl-3-oxo-1H-inden-2-yl)hex-2-ynoate?
The canonical SMILES for ethyl 6-(2-methyl-3-oxo-1H-inden-2-yl)hex-2-ynoate is CCOC(=O)C#CCCCC1(C)Cc2ccccc2C1=O.
What is the InChIKey of ethyl 6-(2-methyl-3-oxo-1H-inden-2-yl)hex-2-ynoate?
The InChIKey is NZJYREOGVXPUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-3-21-16(19)11-5-4-8-12-18(2)13-14-9-6-7-10-15(14)17(18)20/h6-7,9-10H,3-4,8,12-13H2,1-2H3.
What are the key properties of ethyl 6-(2-methyl-3-oxo-1H-inden-2-yl)hex-2-ynoate?
ethyl 6-(2-methyl-3-oxo-1H-inden-2-yl)hex-2-ynoate has a molecular weight of 284.36 g/mol, XLogP of 3.17, 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-3-oxo-1H-inden-2-yl)hex-2-ynoate is sourced from PubChem (CID 102588969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).