2-cyano-6-(2,4,6,6-tetramethylcyclohexen-1-yl)hex-2-enoic acid

C17H25NO2 — CID 67794881

IUPAC2-cyano-6-(2,4,6,6-tetramethylcyclohexen-1-yl)hex-2-enoic acid
SMILESCC1=C(CCCC=C(C#N)C(=O)O)C(C)(C)CC(C)C1
InChIInChI=1S/C17H25NO2/c1-12-9-13(2)15(17(3,4)10-12)8-6-5-7-14(11-18)16(19)20/h7,12H,5-6,8-10H2,1-4H3,(H,19,20)
InChIKeyASIHEGGZUUDJMI-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.46
Rot. Bonds5

About 2-cyano-6-(2,4,6,6-tetramethylcyclohexen-1-yl)hex-2-enoic acid

2-cyano-6-(2,4,6,6-tetramethylcyclohexen-1-yl)hex-2-enoic acid (PubChem CID 67794881) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-cyano-6-(2,4,6,6-tetramethylcyclohexen-1-yl)hex-2-enoic acid.

Molecular Properties

Compound Name2-cyano-6-(2,4,6,6-tetramethylcyclohexen-1-yl)hex-2-enoic acid
PubChem CID67794881
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name2-cyano-6-(2,4,6,6-tetramethylcyclohexen-1-yl)hex-2-enoic acid
SMILESCC1=C(CCCC=C(C#N)C(=O)O)C(C)(C)CC(C)C1
InChIInChI=1S/C17H25NO2/c1-12-9-13(2)15(17(3,4)10-12)8-6-5-7-14(11-18)16(19)20/h7,12H,5-6,8-10H2,1-4H3,(H,19,20)
InChIKeyASIHEGGZUUDJMI-UHFFFAOYSA-N
XLogP4.46
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-6-(2,4,6,6-tetramethylcyclohexen-1-yl)hex-2-enoic acid?
The IUPAC name of 2-cyano-6-(2,4,6,6-tetramethylcyclohexen-1-yl)hex-2-enoic acid (CID 67794881) is 2-cyano-6-(2,4,6,6-tetramethylcyclohexen-1-yl)hex-2-enoic acid.
What is the SMILES notation for 2-cyano-6-(2,4,6,6-tetramethylcyclohexen-1-yl)hex-2-enoic acid?
The canonical SMILES for 2-cyano-6-(2,4,6,6-tetramethylcyclohexen-1-yl)hex-2-enoic acid is CC1=C(CCCC=C(C#N)C(=O)O)C(C)(C)CC(C)C1.
What is the InChIKey of 2-cyano-6-(2,4,6,6-tetramethylcyclohexen-1-yl)hex-2-enoic acid?
The InChIKey is ASIHEGGZUUDJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-9-13(2)15(17(3,4)10-12)8-6-5-7-14(11-18)16(19)20/h7,12H,5-6,8-10H2,1-4H3,(H,19,20).
What are the key properties of 2-cyano-6-(2,4,6,6-tetramethylcyclohexen-1-yl)hex-2-enoic acid?
2-cyano-6-(2,4,6,6-tetramethylcyclohexen-1-yl)hex-2-enoic acid has a molecular weight of 275.39 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-6-(2,4,6,6-tetramethylcyclohexen-1-yl)hex-2-enoic acid is sourced from PubChem (CID 67794881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).