5-ethyl-1,7a-dimethyl-5-(7-trimethylsilyloxyhept-3-ynyl)-3,3a,6,7-tetrahydroinden-4-one

C23H38O2Si — CID 67603666

IUPAC5-ethyl-1,7a-dimethyl-5-(7-trimethylsilyloxyhept-3-ynyl)-3,3a,6,7-tetrahydroinden-4-one
SMILESCCC1(CCC#CCCCO[Si](C)(C)C)CCC2(C)C(C)=CCC2C1=O
InChIInChI=1S/C23H38O2Si/c1-7-23(15-11-9-8-10-12-18-25-26(4,5)6)17-16-22(3)19(2)13-14-20(22)21(23)24/h13,20H,7,10-12,14-18H2,1-6H3
InChIKeySJXUFEHVESNABB-UHFFFAOYSA-N
MW374.64 g/mol
LogP6.13
Rot. Bonds7

About 5-ethyl-1,7a-dimethyl-5-(7-trimethylsilyloxyhept-3-ynyl)-3,3a,6,7-tetrahydroinden-4-one

5-ethyl-1,7a-dimethyl-5-(7-trimethylsilyloxyhept-3-ynyl)-3,3a,6,7-tetrahydroinden-4-one (PubChem CID 67603666) has the molecular formula C23H38O2Si and a molecular weight of 374.64 g/mol. Its IUPAC name is 5-ethyl-1,7a-dimethyl-5-(7-trimethylsilyloxyhept-3-ynyl)-3,3a,6,7-tetrahydroinden-4-one.

Molecular Properties

Compound Name5-ethyl-1,7a-dimethyl-5-(7-trimethylsilyloxyhept-3-ynyl)-3,3a,6,7-tetrahydroinden-4-one
PubChem CID67603666
Molecular FormulaC23H38O2Si
Molecular Weight374.64 g/mol
Exact Mass374.26
IUPAC Name5-ethyl-1,7a-dimethyl-5-(7-trimethylsilyloxyhept-3-ynyl)-3,3a,6,7-tetrahydroinden-4-one
SMILESCCC1(CCC#CCCCO[Si](C)(C)C)CCC2(C)C(C)=CCC2C1=O
InChIInChI=1S/C23H38O2Si/c1-7-23(15-11-9-8-10-12-18-25-26(4,5)6)17-16-22(3)19(2)13-14-20(22)21(23)24/h13,20H,7,10-12,14-18H2,1-6H3
InChIKeySJXUFEHVESNABB-UHFFFAOYSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.64
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 5-ethyl-1,7a-dimethyl-5-(7-trimethylsilyloxyhept-3-ynyl)-3,3a,6,7-tetrahydroinden-4-one?
The IUPAC name of 5-ethyl-1,7a-dimethyl-5-(7-trimethylsilyloxyhept-3-ynyl)-3,3a,6,7-tetrahydroinden-4-one (CID 67603666) is 5-ethyl-1,7a-dimethyl-5-(7-trimethylsilyloxyhept-3-ynyl)-3,3a,6,7-tetrahydroinden-4-one.
What is the SMILES notation for 5-ethyl-1,7a-dimethyl-5-(7-trimethylsilyloxyhept-3-ynyl)-3,3a,6,7-tetrahydroinden-4-one?
The canonical SMILES for 5-ethyl-1,7a-dimethyl-5-(7-trimethylsilyloxyhept-3-ynyl)-3,3a,6,7-tetrahydroinden-4-one is CCC1(CCC#CCCCO[Si](C)(C)C)CCC2(C)C(C)=CCC2C1=O.
What is the InChIKey of 5-ethyl-1,7a-dimethyl-5-(7-trimethylsilyloxyhept-3-ynyl)-3,3a,6,7-tetrahydroinden-4-one?
The InChIKey is SJXUFEHVESNABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2Si/c1-7-23(15-11-9-8-10-12-18-25-26(4,5)6)17-16-22(3)19(2)13-14-20(22)21(23)24/h13,20H,7,10-12,14-18H2,1-6H3.
What are the key properties of 5-ethyl-1,7a-dimethyl-5-(7-trimethylsilyloxyhept-3-ynyl)-3,3a,6,7-tetrahydroinden-4-one?
5-ethyl-1,7a-dimethyl-5-(7-trimethylsilyloxyhept-3-ynyl)-3,3a,6,7-tetrahydroinden-4-one has a molecular weight of 374.64 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,7a-dimethyl-5-(7-trimethylsilyloxyhept-3-ynyl)-3,3a,6,7-tetrahydroinden-4-one is sourced from PubChem (CID 67603666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).