(Z)-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-4-enenitrile

C14H21N — CID 25003469

IUPAC(Z)-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-4-enenitrile
SMILESCC1=CC[C@H](C/C=C\CCC#N)C1(C)C
InChIInChI=1S/C14H21N/c1-12-9-10-13(14(12,2)3)8-6-4-5-7-11-15/h4,6,9,13H,5,7-8,10H2,1-3H3/b6-4-/t13-/m0/s1
InChIKeyHEJSAKROAFFXKZ-AGLBCWCQSA-N
MW203.33 g/mol
LogP4.23
Rot. Bonds4

About (Z)-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-4-enenitrile

(Z)-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-4-enenitrile (PubChem CID 25003469) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is (Z)-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-4-enenitrile.

Molecular Properties

Compound Name(Z)-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-4-enenitrile
PubChem CID25003469
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name(Z)-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-4-enenitrile
SMILESCC1=CC[C@H](C/C=C\CCC#N)C1(C)C
InChIInChI=1S/C14H21N/c1-12-9-10-13(14(12,2)3)8-6-4-5-7-11-15/h4,6,9,13H,5,7-8,10H2,1-3H3/b6-4-/t13-/m0/s1
InChIKeyHEJSAKROAFFXKZ-AGLBCWCQSA-N
XLogP4.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-4-enenitrile?
The IUPAC name of (Z)-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-4-enenitrile (CID 25003469) is (Z)-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-4-enenitrile.
What is the SMILES notation for (Z)-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-4-enenitrile?
The canonical SMILES for (Z)-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-4-enenitrile is CC1=CC[C@H](C/C=C\CCC#N)C1(C)C.
What is the InChIKey of (Z)-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-4-enenitrile?
The InChIKey is HEJSAKROAFFXKZ-AGLBCWCQSA-N. The full InChI is InChI=1S/C14H21N/c1-12-9-10-13(14(12,2)3)8-6-4-5-7-11-15/h4,6,9,13H,5,7-8,10H2,1-3H3/b6-4-/t13-/m0/s1.
What are the key properties of (Z)-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-4-enenitrile?
(Z)-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-4-enenitrile has a molecular weight of 203.33 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-4-enenitrile is sourced from PubChem (CID 25003469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).