(2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienenitrile

C15H21NO — CID 89007409

IUPAC(2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienenitrile
SMILESCC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C#N
InChIInChI=1S/C15H21NO/c1-11(7-8-16)5-6-14-12(2)9-13(17)10-15(14,3)4/h5-7,9,13-14,17H,10H2,1-4H3/b6-5+,11-7+/t13-,14+/m1/s1
InChIKeyNXBYFIJZZXXHAG-BKBQAWGQSA-N
MW231.34 g/mol
LogP3.37
Rot. Bonds2

About (2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienenitrile

(2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienenitrile (PubChem CID 89007409) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienenitrile
PubChem CID89007409
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienenitrile
SMILESCC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C#N
InChIInChI=1S/C15H21NO/c1-11(7-8-16)5-6-14-12(2)9-13(17)10-15(14,3)4/h5-7,9,13-14,17H,10H2,1-4H3/b6-5+,11-7+/t13-,14+/m1/s1
InChIKeyNXBYFIJZZXXHAG-BKBQAWGQSA-N
XLogP3.37
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 (2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienenitrile (CID 89007409) is (2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienenitrile is CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C#N.
What is the InChIKey of (2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienenitrile?
The InChIKey is NXBYFIJZZXXHAG-BKBQAWGQSA-N. The full InChI is InChI=1S/C15H21NO/c1-11(7-8-16)5-6-14-12(2)9-13(17)10-15(14,3)4/h5-7,9,13-14,17H,10H2,1-4H3/b6-5+,11-7+/t13-,14+/m1/s1.
What are the key properties of (2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienenitrile?
(2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienenitrile has a molecular weight of 231.34 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienenitrile is sourced from PubChem (CID 89007409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).