(2E)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile

C20H25NO3 — CID 12010813

IUPAC(2E)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile
SMILESCOc1cc2c(cc1OC)C(C)(C)C/C2=C(/C#N)C(=O)C(C)(C)C
InChIInChI=1S/C20H25NO3/c1-19(2,3)18(22)14(11-21)13-10-20(4,5)15-9-17(24-7)16(23-6)8-12(13)15/h8-9H,10H2,1-7H3/b14-13+
InChIKeyLLUQHMKOHWBDHG-BUHFOSPRSA-N
MW327.42 g/mol
LogP4.28
Rot. Bonds3

About (2E)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile

(2E)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 12010813) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is (2E)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2E)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile
PubChem CID12010813
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name(2E)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile
SMILESCOc1cc2c(cc1OC)C(C)(C)C/C2=C(/C#N)C(=O)C(C)(C)C
InChIInChI=1S/C20H25NO3/c1-19(2,3)18(22)14(11-21)13-10-20(4,5)15-9-17(24-7)16(23-6)8-12(13)15/h8-9H,10H2,1-7H3/b14-13+
InChIKeyLLUQHMKOHWBDHG-BUHFOSPRSA-N
XLogP4.28
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
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-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of (2E)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile (CID 12010813) is (2E)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for (2E)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for (2E)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile is COc1cc2c(cc1OC)C(C)(C)C/C2=C(/C#N)C(=O)C(C)(C)C.
What is the InChIKey of (2E)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is LLUQHMKOHWBDHG-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H25NO3/c1-19(2,3)18(22)14(11-21)13-10-20(4,5)15-9-17(24-7)16(23-6)8-12(13)15/h8-9H,10H2,1-7H3/b14-13+.
What are the key properties of (2E)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile?
(2E)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 327.42 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 12010813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).