2-[(5R)-5-[(1R)-1-(methoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile

C18H27NO2 — CID 57363870

IUPAC2-[(5R)-5-[(1R)-1-(methoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile
SMILESC=CC=C[C@@H](OCOC)[C@@H]1CCC(C)=C(CC#N)C1(C)C
InChIInChI=1S/C18H27NO2/c1-6-7-8-17(21-13-20-5)16-10-9-14(2)15(11-12-19)18(16,3)4/h6-8,16-17H,1,9-11,13H2,2-5H3/t16-,17+/m0/s1
InChIKeyJFQJGSYJCFIWJW-DLBZAZTESA-N
MW289.42 g/mol
LogP4.38
Rot. Bonds7

About 2-[(5R)-5-[(1R)-1-(methoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile

2-[(5R)-5-[(1R)-1-(methoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile (PubChem CID 57363870) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[(5R)-5-[(1R)-1-(methoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(5R)-5-[(1R)-1-(methoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile
PubChem CID57363870
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-[(5R)-5-[(1R)-1-(methoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile
SMILESC=CC=C[C@@H](OCOC)[C@@H]1CCC(C)=C(CC#N)C1(C)C
InChIInChI=1S/C18H27NO2/c1-6-7-8-17(21-13-20-5)16-10-9-14(2)15(11-12-19)18(16,3)4/h6-8,16-17H,1,9-11,13H2,2-5H3/t16-,17+/m0/s1
InChIKeyJFQJGSYJCFIWJW-DLBZAZTESA-N
XLogP4.38
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-5-[(1R)-1-(methoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile?
The IUPAC name of 2-[(5R)-5-[(1R)-1-(methoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile (CID 57363870) is 2-[(5R)-5-[(1R)-1-(methoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile.
What is the SMILES notation for 2-[(5R)-5-[(1R)-1-(methoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile?
The canonical SMILES for 2-[(5R)-5-[(1R)-1-(methoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile is C=CC=C[C@@H](OCOC)[C@@H]1CCC(C)=C(CC#N)C1(C)C.
What is the InChIKey of 2-[(5R)-5-[(1R)-1-(methoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile?
The InChIKey is JFQJGSYJCFIWJW-DLBZAZTESA-N. The full InChI is InChI=1S/C18H27NO2/c1-6-7-8-17(21-13-20-5)16-10-9-14(2)15(11-12-19)18(16,3)4/h6-8,16-17H,1,9-11,13H2,2-5H3/t16-,17+/m0/s1.
What are the key properties of 2-[(5R)-5-[(1R)-1-(methoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile?
2-[(5R)-5-[(1R)-1-(methoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile has a molecular weight of 289.42 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-5-[(1R)-1-(methoxymethoxy)penta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile is sourced from PubChem (CID 57363870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).