dimethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-pent-2-ynylpropanedioate

C23H36F2O4Si — CID 134873161

IUPACdimethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-pent-2-ynylpropanedioate
SMILESCCC#CCC(CC(=C=C(F)F)[Si](C(C)C)(C(C)C)C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C23H36F2O4Si/c1-10-11-12-13-23(21(26)28-8,22(27)29-9)15-19(14-20(24)25)30(16(2)3,17(4)5)18(6)7/h16-18H,10,13,15H2,1-9H3
InChIKeyWRMBXIGZQIPKHO-UHFFFAOYSA-N
MW442.62 g/mol
LogP6.04
Rot. Bonds9

About dimethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-pent-2-ynylpropanedioate

dimethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-pent-2-ynylpropanedioate (PubChem CID 134873161) has the molecular formula C23H36F2O4Si and a molecular weight of 442.62 g/mol. Its IUPAC name is dimethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-pent-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-pent-2-ynylpropanedioate
PubChem CID134873161
Molecular FormulaC23H36F2O4Si
Molecular Weight442.62 g/mol
Exact Mass442.24
IUPAC Namedimethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-pent-2-ynylpropanedioate
SMILESCCC#CCC(CC(=C=C(F)F)[Si](C(C)C)(C(C)C)C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C23H36F2O4Si/c1-10-11-12-13-23(21(26)28-8,22(27)29-9)15-19(14-20(24)25)30(16(2)3,17(4)5)18(6)7/h16-18H,10,13,15H2,1-9H3
InChIKeyWRMBXIGZQIPKHO-UHFFFAOYSA-N
XLogP6.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-pent-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-pent-2-ynylpropanedioate (CID 134873161) is dimethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-pent-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-pent-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-pent-2-ynylpropanedioate is CCC#CCC(CC(=C=C(F)F)[Si](C(C)C)(C(C)C)C(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-pent-2-ynylpropanedioate?
The InChIKey is WRMBXIGZQIPKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F2O4Si/c1-10-11-12-13-23(21(26)28-8,22(27)29-9)15-19(14-20(24)25)30(16(2)3,17(4)5)18(6)7/h16-18H,10,13,15H2,1-9H3.
What are the key properties of dimethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-pent-2-ynylpropanedioate?
dimethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-pent-2-ynylpropanedioate has a molecular weight of 442.62 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-pent-2-ynylpropanedioate is sourced from PubChem (CID 134873161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).