2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enenitrile

C16H25N — CID 71323427

IUPAC2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enenitrile
SMILESCC1=CCCC(C)(C)C1CCC(C)=C(C)C#N
InChIInChI=1S/C16H25N/c1-12(14(3)11-17)8-9-15-13(2)7-6-10-16(15,4)5/h7,15H,6,8-10H2,1-5H3
InChIKeyZDHGIHALIOBZNI-UHFFFAOYSA-N
MW231.38 g/mol
LogP5.01
Rot. Bonds3

About 2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enenitrile

2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enenitrile (PubChem CID 71323427) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enenitrile.

Molecular Properties

Compound Name2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enenitrile
PubChem CID71323427
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enenitrile
SMILESCC1=CCCC(C)(C)C1CCC(C)=C(C)C#N
InChIInChI=1S/C16H25N/c1-12(14(3)11-17)8-9-15-13(2)7-6-10-16(15,4)5/h7,15H,6,8-10H2,1-5H3
InChIKeyZDHGIHALIOBZNI-UHFFFAOYSA-N
XLogP5.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500231.38
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-en-1-ol
CID 176716265
3-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-1-ol
CID 10655039
(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dien-1-ol
CID 23424854
6-butyl-1,5,5-trimethylcyclohexene
CID 15402298
6-ethyl-1,5,5-trimethylcyclohexene
CID 143426424
[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol
CID 3085622
(6S)-1,5,5,6-tetramethylcyclohexene
CID 11768696
2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]cyclohexa-2,5-diene-1,4-dione
CID 85189818
(E)-4-ethyl-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-2-ene-1,4-diol
CID 6366429
2-methylbut-2-ene;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanal;2-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butanoic acid
CID 159708729
4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enal
CID 57060435
1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethylideneoxidanium
CID 76764090

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enenitrile?
The IUPAC name of 2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enenitrile (CID 71323427) is 2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enenitrile.
What is the SMILES notation for 2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enenitrile?
The canonical SMILES for 2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enenitrile is CC1=CCCC(C)(C)C1CCC(C)=C(C)C#N.
What is the InChIKey of 2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enenitrile?
The InChIKey is ZDHGIHALIOBZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N/c1-12(14(3)11-17)8-9-15-13(2)7-6-10-16(15,4)5/h7,15H,6,8-10H2,1-5H3.
What are the key properties of 2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enenitrile?
2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enenitrile has a molecular weight of 231.38 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enenitrile is sourced from PubChem (CID 71323427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).