(2S)-2-but-2-enyl-6-methyl-2,3-dihydroinden-1-one

C14H16O — CID 67713899

IUPAC(2S)-2-but-2-enyl-6-methyl-2,3-dihydroinden-1-one
SMILESCC=CC[C@H]1Cc2ccc(C)cc2C1=O
InChIInChI=1S/C14H16O/c1-3-4-5-12-9-11-7-6-10(2)8-13(11)14(12)15/h3-4,6-8,12H,5,9H2,1-2H3/t12-/m0/s1
InChIKeyLGMKWGLTRWSRMR-LBPRGKRZSA-N
MW200.28 g/mol
LogP3.32
Rot. Bonds2

About (2S)-2-but-2-enyl-6-methyl-2,3-dihydroinden-1-one

(2S)-2-but-2-enyl-6-methyl-2,3-dihydroinden-1-one (PubChem CID 67713899) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is (2S)-2-but-2-enyl-6-methyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S)-2-but-2-enyl-6-methyl-2,3-dihydroinden-1-one
PubChem CID67713899
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name(2S)-2-but-2-enyl-6-methyl-2,3-dihydroinden-1-one
SMILESCC=CC[C@H]1Cc2ccc(C)cc2C1=O
InChIInChI=1S/C14H16O/c1-3-4-5-12-9-11-7-6-10(2)8-13(11)14(12)15/h3-4,6-8,12H,5,9H2,1-2H3/t12-/m0/s1
InChIKeyLGMKWGLTRWSRMR-LBPRGKRZSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.32
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-methyl-2,3-dihydroinden-1-one?
The IUPAC name of (2S)-2-but-2-enyl-6-methyl-2,3-dihydroinden-1-one (CID 67713899) is (2S)-2-but-2-enyl-6-methyl-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S)-2-but-2-enyl-6-methyl-2,3-dihydroinden-1-one?
The canonical SMILES for (2S)-2-but-2-enyl-6-methyl-2,3-dihydroinden-1-one is CC=CC[C@H]1Cc2ccc(C)cc2C1=O.
What is the InChIKey of (2S)-2-but-2-enyl-6-methyl-2,3-dihydroinden-1-one?
The InChIKey is LGMKWGLTRWSRMR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16O/c1-3-4-5-12-9-11-7-6-10(2)8-13(11)14(12)15/h3-4,6-8,12H,5,9H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-2-but-2-enyl-6-methyl-2,3-dihydroinden-1-one?
(2S)-2-but-2-enyl-6-methyl-2,3-dihydroinden-1-one has a molecular weight of 200.28 g/mol, XLogP of 3.32, 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-6-methyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 67713899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).