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

C16H23NO — CID 135046188

IUPAC2-[(5R)-5-[(1R,2E)-1-hydroxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile
SMILESC=C/C=C/[C@@H](O)[C@@H]1CCC(C)=C(CC#N)C1(C)C
InChIInChI=1S/C16H23NO/c1-5-6-7-15(18)14-9-8-12(2)13(10-11-17)16(14,3)4/h5-7,14-15,18H,1,8-10H2,2-4H3/b7-6+/t14-,15+/m0/s1
InChIKeyVEIWFHFWRXFOPG-MFHOCJEASA-N
MW245.37 g/mol
LogP3.76
Rot. Bonds4

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

2-[(5R)-5-[(1R,2E)-1-hydroxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile (PubChem CID 135046188) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-[(5R)-5-[(1R,2E)-1-hydroxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(5R)-5-[(1R,2E)-1-hydroxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile
PubChem CID135046188
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name2-[(5R)-5-[(1R,2E)-1-hydroxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile
SMILESC=C/C=C/[C@@H](O)[C@@H]1CCC(C)=C(CC#N)C1(C)C
InChIInChI=1S/C16H23NO/c1-5-6-7-15(18)14-9-8-12(2)13(10-11-17)16(14,3)4/h5-7,14-15,18H,1,8-10H2,2-4H3/b7-6+/t14-,15+/m0/s1
InChIKeyVEIWFHFWRXFOPG-MFHOCJEASA-N
XLogP3.76
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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,2E)-1-hydroxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile?
The IUPAC name of 2-[(5R)-5-[(1R,2E)-1-hydroxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile (CID 135046188) is 2-[(5R)-5-[(1R,2E)-1-hydroxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile.
What is the SMILES notation for 2-[(5R)-5-[(1R,2E)-1-hydroxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile?
The canonical SMILES for 2-[(5R)-5-[(1R,2E)-1-hydroxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile is C=C/C=C/[C@@H](O)[C@@H]1CCC(C)=C(CC#N)C1(C)C.
What is the InChIKey of 2-[(5R)-5-[(1R,2E)-1-hydroxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile?
The InChIKey is VEIWFHFWRXFOPG-MFHOCJEASA-N. The full InChI is InChI=1S/C16H23NO/c1-5-6-7-15(18)14-9-8-12(2)13(10-11-17)16(14,3)4/h5-7,14-15,18H,1,8-10H2,2-4H3/b7-6+/t14-,15+/m0/s1.
What are the key properties of 2-[(5R)-5-[(1R,2E)-1-hydroxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile?
2-[(5R)-5-[(1R,2E)-1-hydroxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile has a molecular weight of 245.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-5-[(1R,2E)-1-hydroxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile is sourced from PubChem (CID 135046188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).