2-[1-(2-ethylhexoxy)-3,5-dimethylcyclohexa-2,4-dien-1-yl]ethynyl-tri(propan-2-yl)silane

C27H48OSi — CID 68656412

IUPAC2-[1-(2-ethylhexoxy)-3,5-dimethylcyclohexa-2,4-dien-1-yl]ethynyl-tri(propan-2-yl)silane
SMILESCCCCC(CC)COC1(C#C[Si](C(C)C)(C(C)C)C(C)C)C=C(C)C=C(C)C1
InChIInChI=1S/C27H48OSi/c1-11-13-14-26(12-2)20-28-27(18-24(9)17-25(10)19-27)15-16-29(21(3)4,22(5)6)23(7)8/h17-18,21-23,26H,11-14,19-20H2,1-10H3
InChIKeySVNLUIOTWPWWND-UHFFFAOYSA-N
MW416.77 g/mol
LogP8.48
Rot. Bonds10

About 2-[1-(2-ethylhexoxy)-3,5-dimethylcyclohexa-2,4-dien-1-yl]ethynyl-tri(propan-2-yl)silane

2-[1-(2-ethylhexoxy)-3,5-dimethylcyclohexa-2,4-dien-1-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 68656412) has the molecular formula C27H48OSi and a molecular weight of 416.77 g/mol. Its IUPAC name is 2-[1-(2-ethylhexoxy)-3,5-dimethylcyclohexa-2,4-dien-1-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[1-(2-ethylhexoxy)-3,5-dimethylcyclohexa-2,4-dien-1-yl]ethynyl-tri(propan-2-yl)silane
PubChem CID68656412
Molecular FormulaC27H48OSi
Molecular Weight416.77 g/mol
Exact Mass416.35
IUPAC Name2-[1-(2-ethylhexoxy)-3,5-dimethylcyclohexa-2,4-dien-1-yl]ethynyl-tri(propan-2-yl)silane
SMILESCCCCC(CC)COC1(C#C[Si](C(C)C)(C(C)C)C(C)C)C=C(C)C=C(C)C1
InChIInChI=1S/C27H48OSi/c1-11-13-14-26(12-2)20-28-27(18-24(9)17-25(10)19-27)15-16-29(21(3)4,22(5)6)23(7)8/h17-18,21-23,26H,11-14,19-20H2,1-10H3
InChIKeySVNLUIOTWPWWND-UHFFFAOYSA-N
XLogP8.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.77
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[(4S)-4-methyl-2-methylidene-5-[(2R,6R)-6-(3-trimethylsilylprop-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]pentyl]silane
CID 11954549
2-[1-[2-(2-Methoxyethoxy)ethoxy]-3,5-dimethylcyclohexa-2,4-dien-1-yl]ethynyl-tri(propan-2-yl)silane
CID 68656082
5-(2-Ethylhexoxy)-5-ethynyl-1,3-dimethylcyclohexa-1,3-diene
CID 87532491
[(3Z,5Z)-6-cyclohexyl-3,4-diethyl-5-(methoxymethyl)hexa-3,5-dien-1-ynyl]-tri(propan-2-yl)silane
CID 44235827
2-(6-Butyl-6-methyl-2,3-dihydropyran-5-yl)ethynyl-trimethylsilane
CID 46186075
triethyl-[(3S,4E,8S)-4,8,10-trimethyl-6-methylidene-9-prop-2-ynoxyundeca-4,10-dien-3-yl]oxysilane
CID 101030790
6,6-dimethyl-3-(3-methylhex-1-en-2-yl)-4-[(E)-4-methylhex-3-en-1-yn-3-yl]-2,5-dihydropyran
CID 144490061

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethylhexoxy)-3,5-dimethylcyclohexa-2,4-dien-1-yl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[1-(2-ethylhexoxy)-3,5-dimethylcyclohexa-2,4-dien-1-yl]ethynyl-tri(propan-2-yl)silane (CID 68656412) is 2-[1-(2-ethylhexoxy)-3,5-dimethylcyclohexa-2,4-dien-1-yl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[1-(2-ethylhexoxy)-3,5-dimethylcyclohexa-2,4-dien-1-yl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[1-(2-ethylhexoxy)-3,5-dimethylcyclohexa-2,4-dien-1-yl]ethynyl-tri(propan-2-yl)silane is CCCCC(CC)COC1(C#C[Si](C(C)C)(C(C)C)C(C)C)C=C(C)C=C(C)C1.
What is the InChIKey of 2-[1-(2-ethylhexoxy)-3,5-dimethylcyclohexa-2,4-dien-1-yl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is SVNLUIOTWPWWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48OSi/c1-11-13-14-26(12-2)20-28-27(18-24(9)17-25(10)19-27)15-16-29(21(3)4,22(5)6)23(7)8/h17-18,21-23,26H,11-14,19-20H2,1-10H3.
What are the key properties of 2-[1-(2-ethylhexoxy)-3,5-dimethylcyclohexa-2,4-dien-1-yl]ethynyl-tri(propan-2-yl)silane?
2-[1-(2-ethylhexoxy)-3,5-dimethylcyclohexa-2,4-dien-1-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 416.77 g/mol, XLogP of 8.48, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethylhexoxy)-3,5-dimethylcyclohexa-2,4-dien-1-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 68656412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).