ethyl 2-cyano-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methylpentanoate

C19H29NO2 — CID 169490564

IUPACethyl 2-cyano-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methylpentanoate
SMILESCCOC(=O)C(C#N)(CC1=CC[C@H]2C[C@@H]1C2(C)C)CC(C)C
InChIInChI=1S/C19H29NO2/c1-6-22-17(21)19(12-20,10-13(2)3)11-14-7-8-15-9-16(14)18(15,4)5/h7,13,15-16H,6,8-11H2,1-5H3/t15-,16-,19?/m0/s1
InChIKeySQCFQNYCOJEEMJ-NRAVZPKASA-N
MW303.45 g/mol
LogP4.49
Rot. Bonds6

About ethyl 2-cyano-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methylpentanoate

ethyl 2-cyano-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methylpentanoate (PubChem CID 169490564) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is ethyl 2-cyano-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methylpentanoate
PubChem CID169490564
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Nameethyl 2-cyano-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methylpentanoate
SMILESCCOC(=O)C(C#N)(CC1=CC[C@H]2C[C@@H]1C2(C)C)CC(C)C
InChIInChI=1S/C19H29NO2/c1-6-22-17(21)19(12-20,10-13(2)3)11-14-7-8-15-9-16(14)18(15,4)5/h7,13,15-16H,6,8-11H2,1-5H3/t15-,16-,19?/m0/s1
InChIKeySQCFQNYCOJEEMJ-NRAVZPKASA-N
XLogP4.49
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 ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methylpentanoate?
The IUPAC name of ethyl 2-cyano-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methylpentanoate (CID 169490564) is ethyl 2-cyano-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-cyano-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methylpentanoate?
The canonical SMILES for ethyl 2-cyano-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methylpentanoate is CCOC(=O)C(C#N)(CC1=CC[C@H]2C[C@@H]1C2(C)C)CC(C)C.
What is the InChIKey of ethyl 2-cyano-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methylpentanoate?
The InChIKey is SQCFQNYCOJEEMJ-NRAVZPKASA-N. The full InChI is InChI=1S/C19H29NO2/c1-6-22-17(21)19(12-20,10-13(2)3)11-14-7-8-15-9-16(14)18(15,4)5/h7,13,15-16H,6,8-11H2,1-5H3/t15-,16-,19?/m0/s1.
What are the key properties of ethyl 2-cyano-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methylpentanoate?
ethyl 2-cyano-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methylpentanoate has a molecular weight of 303.45 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-methylpentanoate is sourced from PubChem (CID 169490564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).