(2E,4E)-5-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienenitrile

C15H21NO2 — CID 14631319

IUPAC(2E,4E)-5-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienenitrile
SMILESCC1=C(/C=C/C(C)=C/C#N)C(C)(C)C[C@H](O)[C@@H]1O
InChIInChI=1S/C15H21NO2/c1-10(7-8-16)5-6-12-11(2)14(18)13(17)9-15(12,3)4/h5-7,13-14,17-18H,9H2,1-4H3/b6-5+,10-7+/t13-,14+/m0/s1
InChIKeyVDXSIJPDHUVNGD-ILCKGCMTSA-N
MW247.34 g/mol
LogP2.48
Rot. Bonds2

About (2E,4E)-5-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienenitrile

(2E,4E)-5-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienenitrile (PubChem CID 14631319) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (2E,4E)-5-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienenitrile
PubChem CID14631319
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(2E,4E)-5-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienenitrile
SMILESCC1=C(/C=C/C(C)=C/C#N)C(C)(C)C[C@H](O)[C@@H]1O
InChIInChI=1S/C15H21NO2/c1-10(7-8-16)5-6-12-11(2)14(18)13(17)9-15(12,3)4/h5-7,13-14,17-18H,9H2,1-4H3/b6-5+,10-7+/t13-,14+/m0/s1
InChIKeyVDXSIJPDHUVNGD-ILCKGCMTSA-N
XLogP2.48
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3S,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
CID 14631342
4-[(9E,11E,13E,15E,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
CID 169423472
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,4,6,6-tetramethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
CID 89341248
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
CID 14409074
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
CID 14056456
(2E,4E)-3-methyl-5-(2,6,6-trimethyl-3-triethylsilyloxycyclohexen-1-yl)penta-2,4-dienenitrile
CID 10860902
(2Z,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 11505441
(2E,4E,6E)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-methylhepta-2,4,6-trienenitrile
CID 121374047
(2E,4E)-5-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-methylpenta-2,4-dienenitrile
CID 89007409
[4-[18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate
CID 163043568
[(1S,3R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate
CID 163043569
(2E,4E,6E,8E)-3,7-dimethyl-6-(113C)methyl-9-(2,6,6-trimethylcyclohexen-1-yl)(313C)nona-2,4,6,8-tetraenenitrile
CID 10709150

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienenitrile (CID 14631319) is (2E,4E)-5-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienenitrile is CC1=C(/C=C/C(C)=C/C#N)C(C)(C)C[C@H](O)[C@@H]1O.
What is the InChIKey of (2E,4E)-5-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienenitrile?
The InChIKey is VDXSIJPDHUVNGD-ILCKGCMTSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10(7-8-16)5-6-12-11(2)14(18)13(17)9-15(12,3)4/h5-7,13-14,17-18H,9H2,1-4H3/b6-5+,10-7+/t13-,14+/m0/s1.
What are the key properties of (2E,4E)-5-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienenitrile?
(2E,4E)-5-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienenitrile has a molecular weight of 247.34 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienenitrile is sourced from PubChem (CID 14631319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).