2-[4-(3,3-diethoxyprop-1-ynyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane

C20H30O4Si — CID 11002969

IUPAC2-[4-(3,3-diethoxyprop-1-ynyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane
SMILESCCOC(C#CC1(OC)C=CC(C#C[Si](C)(C)C)(OC)C=C1)OCC
InChIInChI=1S/C20H30O4Si/c1-8-23-18(24-9-2)10-11-19(21-3)12-14-20(22-4,15-13-19)16-17-25(5,6)7/h12-15,18H,8-9H2,1-7H3
InChIKeyDHQSNOGALVPWSB-UHFFFAOYSA-N
MW362.54 g/mol
LogP3.17
Rot. Bonds6

About 2-[4-(3,3-diethoxyprop-1-ynyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane

2-[4-(3,3-diethoxyprop-1-ynyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane (PubChem CID 11002969) has the molecular formula C20H30O4Si and a molecular weight of 362.54 g/mol. Its IUPAC name is 2-[4-(3,3-diethoxyprop-1-ynyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[4-(3,3-diethoxyprop-1-ynyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane
PubChem CID11002969
Molecular FormulaC20H30O4Si
Molecular Weight362.54 g/mol
Exact Mass362.19
IUPAC Name2-[4-(3,3-diethoxyprop-1-ynyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane
SMILESCCOC(C#CC1(OC)C=CC(C#C[Si](C)(C)C)(OC)C=C1)OCC
InChIInChI=1S/C20H30O4Si/c1-8-23-18(24-9-2)10-11-19(21-3)12-14-20(22-4,15-13-19)16-17-25(5,6)7/h12-15,18H,8-9H2,1-7H3
InChIKeyDHQSNOGALVPWSB-UHFFFAOYSA-N
XLogP3.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-diethoxyprop-1-ynyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[4-(3,3-diethoxyprop-1-ynyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane (CID 11002969) is 2-[4-(3,3-diethoxyprop-1-ynyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[4-(3,3-diethoxyprop-1-ynyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[4-(3,3-diethoxyprop-1-ynyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane is CCOC(C#CC1(OC)C=CC(C#C[Si](C)(C)C)(OC)C=C1)OCC.
What is the InChIKey of 2-[4-(3,3-diethoxyprop-1-ynyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane?
The InChIKey is DHQSNOGALVPWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4Si/c1-8-23-18(24-9-2)10-11-19(21-3)12-14-20(22-4,15-13-19)16-17-25(5,6)7/h12-15,18H,8-9H2,1-7H3.
What are the key properties of 2-[4-(3,3-diethoxyprop-1-ynyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane?
2-[4-(3,3-diethoxyprop-1-ynyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane has a molecular weight of 362.54 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-diethoxyprop-1-ynyl)-1,4-dimethoxycyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 11002969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).