(2S)-2-ethynyl-5-methoxy-2-(2-methylprop-2-enyl)-3H-inden-1-one

C16H16O2 — CID 134951458

IUPAC(2S)-2-ethynyl-5-methoxy-2-(2-methylprop-2-enyl)-3H-inden-1-one
SMILESC#C[C@]1(CC(=C)C)Cc2cc(OC)ccc2C1=O
InChIInChI=1S/C16H16O2/c1-5-16(9-11(2)3)10-12-8-13(18-4)6-7-14(12)15(16)17/h1,6-8H,2,9-10H2,3-4H3/t16-/m0/s1
InChIKeyYYZJXHVCZURLSB-INIZCTEOSA-N
MW240.30 g/mol
LogP3.02
Rot. Bonds3

About (2S)-2-ethynyl-5-methoxy-2-(2-methylprop-2-enyl)-3H-inden-1-one

(2S)-2-ethynyl-5-methoxy-2-(2-methylprop-2-enyl)-3H-inden-1-one (PubChem CID 134951458) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2S)-2-ethynyl-5-methoxy-2-(2-methylprop-2-enyl)-3H-inden-1-one.

Molecular Properties

Compound Name(2S)-2-ethynyl-5-methoxy-2-(2-methylprop-2-enyl)-3H-inden-1-one
PubChem CID134951458
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name(2S)-2-ethynyl-5-methoxy-2-(2-methylprop-2-enyl)-3H-inden-1-one
SMILESC#C[C@]1(CC(=C)C)Cc2cc(OC)ccc2C1=O
InChIInChI=1S/C16H16O2/c1-5-16(9-11(2)3)10-12-8-13(18-4)6-7-14(12)15(16)17/h1,6-8H,2,9-10H2,3-4H3/t16-/m0/s1
InChIKeyYYZJXHVCZURLSB-INIZCTEOSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2,2-dimethyl-3H-inden-1-one
CID 10330158
6-methoxy-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalene-2-carbonitrile
CID 70610370
ethene;5-methoxyspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione
CID 161055612
2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one
CID 102026561
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
2-butyl-5-methoxy-2-prop-2-enyl-3H-inden-1-one
CID 12045757
2-ethenyl-5-methoxy-2-pentyl-3H-inden-1-one
CID 89098105
tert-butyl (2R)-6-methoxy-3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
CID 102166533
6-methoxy-2-[(4-methoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one
CID 102033872
prop-2-enyl 6-methoxy-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalene-2-carboxylate
CID 101410049
ethyl 2-(2-ethyl-6-methoxy-1-oxo-3,4-dihydronaphthalen-2-yl)acetate
CID 71062915
6-methoxy-1-(2-methylprop-2-enyl)indole-2,3-dione
CID 61356415

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethynyl-5-methoxy-2-(2-methylprop-2-enyl)-3H-inden-1-one?
The IUPAC name of (2S)-2-ethynyl-5-methoxy-2-(2-methylprop-2-enyl)-3H-inden-1-one (CID 134951458) is (2S)-2-ethynyl-5-methoxy-2-(2-methylprop-2-enyl)-3H-inden-1-one.
What is the SMILES notation for (2S)-2-ethynyl-5-methoxy-2-(2-methylprop-2-enyl)-3H-inden-1-one?
The canonical SMILES for (2S)-2-ethynyl-5-methoxy-2-(2-methylprop-2-enyl)-3H-inden-1-one is C#C[C@]1(CC(=C)C)Cc2cc(OC)ccc2C1=O.
What is the InChIKey of (2S)-2-ethynyl-5-methoxy-2-(2-methylprop-2-enyl)-3H-inden-1-one?
The InChIKey is YYZJXHVCZURLSB-INIZCTEOSA-N. The full InChI is InChI=1S/C16H16O2/c1-5-16(9-11(2)3)10-12-8-13(18-4)6-7-14(12)15(16)17/h1,6-8H,2,9-10H2,3-4H3/t16-/m0/s1.
What are the key properties of (2S)-2-ethynyl-5-methoxy-2-(2-methylprop-2-enyl)-3H-inden-1-one?
(2S)-2-ethynyl-5-methoxy-2-(2-methylprop-2-enyl)-3H-inden-1-one has a molecular weight of 240.30 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethynyl-5-methoxy-2-(2-methylprop-2-enyl)-3H-inden-1-one is sourced from PubChem (CID 134951458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).