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

C14H16O2 — CID 67713869

IUPAC(2S)-2-but-2-enyl-6-methoxy-2,3-dihydroinden-1-one
SMILESCC=CC[C@H]1Cc2ccc(OC)cc2C1=O
InChIInChI=1S/C14H16O2/c1-3-4-5-11-8-10-6-7-12(16-2)9-13(10)14(11)15/h3-4,6-7,9,11H,5,8H2,1-2H3/t11-/m0/s1
InChIKeyLFWMGSZGPCYZPE-NSHDSACASA-N
MW216.28 g/mol
LogP3.02
Rot. Bonds3

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

(2S)-2-but-2-enyl-6-methoxy-2,3-dihydroinden-1-one (PubChem CID 67713869) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2S)-2-but-2-enyl-6-methoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S)-2-but-2-enyl-6-methoxy-2,3-dihydroinden-1-one
PubChem CID67713869
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(2S)-2-but-2-enyl-6-methoxy-2,3-dihydroinden-1-one
SMILESCC=CC[C@H]1Cc2ccc(OC)cc2C1=O
InChIInChI=1S/C14H16O2/c1-3-4-5-11-8-10-6-7-12(16-2)9-13(10)14(11)15/h3-4,6-7,9,11H,5,8H2,1-2H3/t11-/m0/s1
InChIKeyLFWMGSZGPCYZPE-NSHDSACASA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-but-2-enyl-6-methoxy-2,3-dihydroinden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-but-2-enyl-3-oxo-1,2-dihydroinden-5-yl] methanesulfonate
CID 173328150
(2S)-2-but-2-enyl-6-(2-methylpropoxy)-2,3-dihydroinden-1-one
CID 67714108
(2S)-2-but-2-enyl-6-methyl-2,3-dihydroinden-1-one
CID 67713899
(2S)-6-bromo-2-but-2-enyl-2,3-dihydroinden-1-one
CID 67714171
(2S)-2-but-2-enyl-6-chloro-2,3-dihydroinden-1-one
CID 67713958
2-[(E)-but-2-enyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 19036380
(2S)-2-but-2-enyl-6-propan-2-yl-2,3-dihydroinden-1-one
CID 67714279
(2S)-2-but-2-enyl-2,3-dihydroinden-1-one
CID 67713890
2-ethyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 10845865
6-methoxy-2-(methylamino)-2,3-dihydroinden-1-one
CID 67555902
3-(7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
CID 10776928
2-(1-hydroxyethyl)-6-methoxy-2,3-dihydroinden-1-one
CID 90078933

Frequently Asked Questions

What is the IUPAC name of (2S)-2-but-2-enyl-6-methoxy-2,3-dihydroinden-1-one?
The IUPAC name of (2S)-2-but-2-enyl-6-methoxy-2,3-dihydroinden-1-one (CID 67713869) is (2S)-2-but-2-enyl-6-methoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S)-2-but-2-enyl-6-methoxy-2,3-dihydroinden-1-one?
The canonical SMILES for (2S)-2-but-2-enyl-6-methoxy-2,3-dihydroinden-1-one is CC=CC[C@H]1Cc2ccc(OC)cc2C1=O.
What is the InChIKey of (2S)-2-but-2-enyl-6-methoxy-2,3-dihydroinden-1-one?
The InChIKey is LFWMGSZGPCYZPE-NSHDSACASA-N. The full InChI is InChI=1S/C14H16O2/c1-3-4-5-11-8-10-6-7-12(16-2)9-13(10)14(11)15/h3-4,6-7,9,11H,5,8H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2-but-2-enyl-6-methoxy-2,3-dihydroinden-1-one?
(2S)-2-but-2-enyl-6-methoxy-2,3-dihydroinden-1-one has a molecular weight of 216.28 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-but-2-enyl-6-methoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 67713869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).