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

C17H25NO2 — CID 54529085

IUPAC2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoic acid
SMILESCC1=C(CCC(C)C=C(C#N)C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C17H25NO2/c1-12(10-14(11-18)16(19)20)7-8-15-13(2)6-5-9-17(15,3)4/h10,12H,5-9H2,1-4H3,(H,19,20)
InChIKeyYVFAIRUETMDUAW-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.46
Rot. Bonds5

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

2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoic acid (PubChem CID 54529085) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoic acid.

Molecular Properties

Compound Name2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoic acid
PubChem CID54529085
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoic acid
SMILESCC1=C(CCC(C)C=C(C#N)C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C17H25NO2/c1-12(10-14(11-18)16(19)20)7-8-15-13(2)6-5-9-17(15,3)4/h10,12H,5-9H2,1-4H3,(H,19,20)
InChIKeyYVFAIRUETMDUAW-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': '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-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoic acid?
The IUPAC name of 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoic acid (CID 54529085) is 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoic acid.
What is the SMILES notation for 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoic acid?
The canonical SMILES for 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoic acid is CC1=C(CCC(C)C=C(C#N)C(=O)O)C(C)(C)CCC1.
What is the InChIKey of 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoic acid?
The InChIKey is YVFAIRUETMDUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12(10-14(11-18)16(19)20)7-8-15-13(2)6-5-9-17(15,3)4/h10,12H,5-9H2,1-4H3,(H,19,20).
What are the key properties of 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoic acid?
2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-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-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoic acid is sourced from PubChem (CID 54529085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).