(2E)-2-[5-(1-hydroxyethyl)-6-methoxy-3,3-dimethyl-2H-inden-1-ylidene]-4,4-dimethyl-3-oxopentanenitrile

C21H27NO3 — CID 71213854

IUPAC(2E)-2-[5-(1-hydroxyethyl)-6-methoxy-3,3-dimethyl-2H-inden-1-ylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCOc1cc2c(cc1C(C)O)C(C)(C)C/C2=C(/C#N)C(=O)C(C)(C)C
InChIInChI=1S/C21H27NO3/c1-12(23)13-8-17-14(9-18(13)25-7)15(10-21(17,5)6)16(11-22)19(24)20(2,3)4/h8-9,12,23H,10H2,1-7H3/b16-15+
InChIKeyFETWDGXWXXCKSC-FOCLMDBBSA-N
MW341.45 g/mol
LogP4.32
Rot. Bonds3

About (2E)-2-[5-(1-hydroxyethyl)-6-methoxy-3,3-dimethyl-2H-inden-1-ylidene]-4,4-dimethyl-3-oxopentanenitrile

(2E)-2-[5-(1-hydroxyethyl)-6-methoxy-3,3-dimethyl-2H-inden-1-ylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 71213854) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (2E)-2-[5-(1-hydroxyethyl)-6-methoxy-3,3-dimethyl-2H-inden-1-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2E)-2-[5-(1-hydroxyethyl)-6-methoxy-3,3-dimethyl-2H-inden-1-ylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID71213854
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(2E)-2-[5-(1-hydroxyethyl)-6-methoxy-3,3-dimethyl-2H-inden-1-ylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCOc1cc2c(cc1C(C)O)C(C)(C)C/C2=C(/C#N)C(=O)C(C)(C)C
InChIInChI=1S/C21H27NO3/c1-12(23)13-8-17-14(9-18(13)25-7)15(10-21(17,5)6)16(11-22)19(24)20(2,3)4/h8-9,12,23H,10H2,1-7H3/b16-15+
InChIKeyFETWDGXWXXCKSC-FOCLMDBBSA-N
XLogP4.32
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[5-(1-hydroxyethyl)-6-methoxy-3,3-dimethyl-2H-inden-1-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of (2E)-2-[5-(1-hydroxyethyl)-6-methoxy-3,3-dimethyl-2H-inden-1-ylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 71213854) is (2E)-2-[5-(1-hydroxyethyl)-6-methoxy-3,3-dimethyl-2H-inden-1-ylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for (2E)-2-[5-(1-hydroxyethyl)-6-methoxy-3,3-dimethyl-2H-inden-1-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for (2E)-2-[5-(1-hydroxyethyl)-6-methoxy-3,3-dimethyl-2H-inden-1-ylidene]-4,4-dimethyl-3-oxopentanenitrile is COc1cc2c(cc1C(C)O)C(C)(C)C/C2=C(/C#N)C(=O)C(C)(C)C.
What is the InChIKey of (2E)-2-[5-(1-hydroxyethyl)-6-methoxy-3,3-dimethyl-2H-inden-1-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is FETWDGXWXXCKSC-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H27NO3/c1-12(23)13-8-17-14(9-18(13)25-7)15(10-21(17,5)6)16(11-22)19(24)20(2,3)4/h8-9,12,23H,10H2,1-7H3/b16-15+.
What are the key properties of (2E)-2-[5-(1-hydroxyethyl)-6-methoxy-3,3-dimethyl-2H-inden-1-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
(2E)-2-[5-(1-hydroxyethyl)-6-methoxy-3,3-dimethyl-2H-inden-1-ylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 341.45 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[5-(1-hydroxyethyl)-6-methoxy-3,3-dimethyl-2H-inden-1-ylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 71213854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).