(2S)-2-but-2-enyl-6-ethyl-3,3-dimethyl-2H-inden-1-one

C17H22O — CID 67714106

IUPAC(2S)-2-but-2-enyl-6-ethyl-3,3-dimethyl-2H-inden-1-one
SMILESCC=CC[C@@H]1C(=O)c2cc(CC)ccc2C1(C)C
InChIInChI=1S/C17H22O/c1-5-7-8-15-16(18)13-11-12(6-2)9-10-14(13)17(15,3)4/h5,7,9-11,15H,6,8H2,1-4H3/t15-/m1/s1
InChIKeyJDTSOESODKKUIY-OAHLLOKOSA-N
MW242.36 g/mol
LogP4.31
Rot. Bonds3

About (2S)-2-but-2-enyl-6-ethyl-3,3-dimethyl-2H-inden-1-one

(2S)-2-but-2-enyl-6-ethyl-3,3-dimethyl-2H-inden-1-one (PubChem CID 67714106) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is (2S)-2-but-2-enyl-6-ethyl-3,3-dimethyl-2H-inden-1-one.

Molecular Properties

Compound Name(2S)-2-but-2-enyl-6-ethyl-3,3-dimethyl-2H-inden-1-one
PubChem CID67714106
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name(2S)-2-but-2-enyl-6-ethyl-3,3-dimethyl-2H-inden-1-one
SMILESCC=CC[C@@H]1C(=O)c2cc(CC)ccc2C1(C)C
InChIInChI=1S/C17H22O/c1-5-7-8-15-16(18)13-11-12(6-2)9-10-14(13)17(15,3)4/h5,7,9-11,15H,6,8H2,1-4H3/t15-/m1/s1
InChIKeyJDTSOESODKKUIY-OAHLLOKOSA-N
XLogP4.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-but-2-enyl-6-ethyl-3,3-dimethyl-2H-inden-1-one?
The IUPAC name of (2S)-2-but-2-enyl-6-ethyl-3,3-dimethyl-2H-inden-1-one (CID 67714106) is (2S)-2-but-2-enyl-6-ethyl-3,3-dimethyl-2H-inden-1-one.
What is the SMILES notation for (2S)-2-but-2-enyl-6-ethyl-3,3-dimethyl-2H-inden-1-one?
The canonical SMILES for (2S)-2-but-2-enyl-6-ethyl-3,3-dimethyl-2H-inden-1-one is CC=CC[C@@H]1C(=O)c2cc(CC)ccc2C1(C)C.
What is the InChIKey of (2S)-2-but-2-enyl-6-ethyl-3,3-dimethyl-2H-inden-1-one?
The InChIKey is JDTSOESODKKUIY-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22O/c1-5-7-8-15-16(18)13-11-12(6-2)9-10-14(13)17(15,3)4/h5,7,9-11,15H,6,8H2,1-4H3/t15-/m1/s1.
What are the key properties of (2S)-2-but-2-enyl-6-ethyl-3,3-dimethyl-2H-inden-1-one?
(2S)-2-but-2-enyl-6-ethyl-3,3-dimethyl-2H-inden-1-one has a molecular weight of 242.36 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-but-2-enyl-6-ethyl-3,3-dimethyl-2H-inden-1-one is sourced from PubChem (CID 67714106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).