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

C17H22O2 — CID 67714108

IUPAC(2S)-2-but-2-enyl-6-(2-methylpropoxy)-2,3-dihydroinden-1-one
SMILESCC=CC[C@H]1Cc2ccc(OCC(C)C)cc2C1=O
InChIInChI=1S/C17H22O2/c1-4-5-6-14-9-13-7-8-15(19-11-12(2)3)10-16(13)17(14)18/h4-5,7-8,10,12,14H,6,9,11H2,1-3H3/t14-/m0/s1
InChIKeyUVRUJADVKDDMGP-AWEZNQCLSA-N
MW258.36 g/mol
LogP4.04
Rot. Bonds5

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

(2S)-2-but-2-enyl-6-(2-methylpropoxy)-2,3-dihydroinden-1-one (PubChem CID 67714108) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2S)-2-but-2-enyl-6-(2-methylpropoxy)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S)-2-but-2-enyl-6-(2-methylpropoxy)-2,3-dihydroinden-1-one
PubChem CID67714108
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(2S)-2-but-2-enyl-6-(2-methylpropoxy)-2,3-dihydroinden-1-one
SMILESCC=CC[C@H]1Cc2ccc(OCC(C)C)cc2C1=O
InChIInChI=1S/C17H22O2/c1-4-5-6-14-9-13-7-8-15(19-11-12(2)3)10-16(13)17(14)18/h4-5,7-8,10,12,14H,6,9,11H2,1-3H3/t14-/m0/s1
InChIKeyUVRUJADVKDDMGP-AWEZNQCLSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-methylpropoxy)-2,3-dihydroinden-1-one?
The IUPAC name of (2S)-2-but-2-enyl-6-(2-methylpropoxy)-2,3-dihydroinden-1-one (CID 67714108) is (2S)-2-but-2-enyl-6-(2-methylpropoxy)-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S)-2-but-2-enyl-6-(2-methylpropoxy)-2,3-dihydroinden-1-one?
The canonical SMILES for (2S)-2-but-2-enyl-6-(2-methylpropoxy)-2,3-dihydroinden-1-one is CC=CC[C@H]1Cc2ccc(OCC(C)C)cc2C1=O.
What is the InChIKey of (2S)-2-but-2-enyl-6-(2-methylpropoxy)-2,3-dihydroinden-1-one?
The InChIKey is UVRUJADVKDDMGP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22O2/c1-4-5-6-14-9-13-7-8-15(19-11-12(2)3)10-16(13)17(14)18/h4-5,7-8,10,12,14H,6,9,11H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-2-but-2-enyl-6-(2-methylpropoxy)-2,3-dihydroinden-1-one?
(2S)-2-but-2-enyl-6-(2-methylpropoxy)-2,3-dihydroinden-1-one has a molecular weight of 258.36 g/mol, XLogP of 4.04, 5 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-(2-methylpropoxy)-2,3-dihydroinden-1-one is sourced from PubChem (CID 67714108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).