ethyl 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoate

C19H29NO2 — CID 54094154

IUPACethyl 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoate
SMILESCCOC(=O)C(C#N)=CC(C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C19H29NO2/c1-6-22-18(21)16(13-20)12-14(2)9-10-17-15(3)8-7-11-19(17,4)5/h12,14H,6-11H2,1-5H3
InChIKeyMVXJPAFKNWVXEJ-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.94
Rot. Bonds6

About ethyl 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoate

ethyl 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoate (PubChem CID 54094154) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is ethyl 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoate
PubChem CID54094154
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Nameethyl 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoate
SMILESCCOC(=O)C(C#N)=CC(C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C19H29NO2/c1-6-22-18(21)16(13-20)12-14(2)9-10-17-15(3)8-7-11-19(17,4)5/h12,14H,6-11H2,1-5H3
InChIKeyMVXJPAFKNWVXEJ-UHFFFAOYSA-N
XLogP4.94
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoate?
The IUPAC name of ethyl 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoate (CID 54094154) is ethyl 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoate.
What is the SMILES notation for ethyl 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoate?
The canonical SMILES for ethyl 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoate is CCOC(=O)C(C#N)=CC(C)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of ethyl 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoate?
The InChIKey is MVXJPAFKNWVXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-6-22-18(21)16(13-20)12-14(2)9-10-17-15(3)8-7-11-19(17,4)5/h12,14H,6-11H2,1-5H3.
What are the key properties of ethyl 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoate?
ethyl 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoate has a molecular weight of 303.45 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enoate is sourced from PubChem (CID 54094154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).