(2E,4E)-3-methyl-5-[(3R,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]penta-2,4-dienenitrile

C21H37NO2Si2 — CID 14631324

IUPAC(2E,4E)-3-methyl-5-[(3R,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]penta-2,4-dienenitrile
SMILESCC1=C(/C=C/C(C)=C/C#N)C(C)(C)C[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C
InChIInChI=1S/C21H37NO2Si2/c1-16(13-14-22)11-12-18-17(2)20(24-26(8,9)10)19(15-21(18,3)4)23-25(5,6)7/h11-13,19-20H,15H2,1-10H3/b12-11+,16-13+/t19-,20+/m0/s1
InChIKeyOBTGPJDIEZCIGM-SLUSEMHXSA-N
MW391.70 g/mol
LogP6.20
Rot. Bonds6

About (2E,4E)-3-methyl-5-[(3R,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]penta-2,4-dienenitrile

(2E,4E)-3-methyl-5-[(3R,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]penta-2,4-dienenitrile (PubChem CID 14631324) has the molecular formula C21H37NO2Si2 and a molecular weight of 391.70 g/mol. Its IUPAC name is (2E,4E)-3-methyl-5-[(3R,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-3-methyl-5-[(3R,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]penta-2,4-dienenitrile
PubChem CID14631324
Molecular FormulaC21H37NO2Si2
Molecular Weight391.70 g/mol
Exact Mass391.24
IUPAC Name(2E,4E)-3-methyl-5-[(3R,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]penta-2,4-dienenitrile
SMILESCC1=C(/C=C/C(C)=C/C#N)C(C)(C)C[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C
InChIInChI=1S/C21H37NO2Si2/c1-16(13-14-22)11-12-18-17(2)20(24-26(8,9)10)19(15-21(18,3)4)23-25(5,6)7/h11-13,19-20H,15H2,1-10H3/b12-11+,16-13+/t19-,20+/m0/s1
InChIKeyOBTGPJDIEZCIGM-SLUSEMHXSA-N
XLogP6.20
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.70
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-methyl-5-[(3R,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]penta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-3-methyl-5-[(3R,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]penta-2,4-dienenitrile (CID 14631324) is (2E,4E)-3-methyl-5-[(3R,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]penta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-3-methyl-5-[(3R,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]penta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-3-methyl-5-[(3R,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]penta-2,4-dienenitrile is CC1=C(/C=C/C(C)=C/C#N)C(C)(C)C[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.
What is the InChIKey of (2E,4E)-3-methyl-5-[(3R,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]penta-2,4-dienenitrile?
The InChIKey is OBTGPJDIEZCIGM-SLUSEMHXSA-N. The full InChI is InChI=1S/C21H37NO2Si2/c1-16(13-14-22)11-12-18-17(2)20(24-26(8,9)10)19(15-21(18,3)4)23-25(5,6)7/h11-13,19-20H,15H2,1-10H3/b12-11+,16-13+/t19-,20+/m0/s1.
What are the key properties of (2E,4E)-3-methyl-5-[(3R,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]penta-2,4-dienenitrile?
(2E,4E)-3-methyl-5-[(3R,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]penta-2,4-dienenitrile has a molecular weight of 391.70 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-methyl-5-[(3R,4S)-2,6,6-trimethyl-3,4-bis(trimethylsilyloxy)cyclohexen-1-yl]penta-2,4-dienenitrile is sourced from PubChem (CID 14631324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).