(2S)-2-but-2-enyl-2,3-dihydroinden-1-one

C13H14O — CID 67713890

IUPAC(2S)-2-but-2-enyl-2,3-dihydroinden-1-one
SMILESCC=CC[C@H]1Cc2ccccc2C1=O
InChIInChI=1S/C13H14O/c1-2-3-6-11-9-10-7-4-5-8-12(10)13(11)14/h2-5,7-8,11H,6,9H2,1H3/t11-/m0/s1
InChIKeyKJHKPUAQPBUOEB-NSHDSACASA-N
MW186.25 g/mol
LogP3.01
Rot. Bonds2

About (2S)-2-but-2-enyl-2,3-dihydroinden-1-one

(2S)-2-but-2-enyl-2,3-dihydroinden-1-one (PubChem CID 67713890) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is (2S)-2-but-2-enyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S)-2-but-2-enyl-2,3-dihydroinden-1-one
PubChem CID67713890
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name(2S)-2-but-2-enyl-2,3-dihydroinden-1-one
SMILESCC=CC[C@H]1Cc2ccccc2C1=O
InChIInChI=1S/C13H14O/c1-2-3-6-11-9-10-7-4-5-8-12(10)13(11)14/h2-5,7-8,11H,6,9H2,1H3/t11-/m0/s1
InChIKeyKJHKPUAQPBUOEB-NSHDSACASA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 53.01
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-2,3-dihydroinden-1-one?
The IUPAC name of (2S)-2-but-2-enyl-2,3-dihydroinden-1-one (CID 67713890) is (2S)-2-but-2-enyl-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S)-2-but-2-enyl-2,3-dihydroinden-1-one?
The canonical SMILES for (2S)-2-but-2-enyl-2,3-dihydroinden-1-one is CC=CC[C@H]1Cc2ccccc2C1=O.
What is the InChIKey of (2S)-2-but-2-enyl-2,3-dihydroinden-1-one?
The InChIKey is KJHKPUAQPBUOEB-NSHDSACASA-N. The full InChI is InChI=1S/C13H14O/c1-2-3-6-11-9-10-7-4-5-8-12(10)13(11)14/h2-5,7-8,11H,6,9H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-but-2-enyl-2,3-dihydroinden-1-one?
(2S)-2-but-2-enyl-2,3-dihydroinden-1-one has a molecular weight of 186.25 g/mol, XLogP of 3.01, 2 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-2,3-dihydroinden-1-one is sourced from PubChem (CID 67713890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).