4-(3-cyclohexyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

C23H40O2Si — CID 173419645

IUPAC4-(3-cyclohexyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESC[SiH](C)OC(C=CC1CCC2C(=O)CCC12)(C1CCCCC1)C(C)(C)C
InChIInChI=1S/C23H40O2Si/c1-22(2,3)23(25-26(4)5,18-9-7-6-8-10-18)16-15-17-11-12-20-19(17)13-14-21(20)24/h15-20,26H,6-14H2,1-5H3
InChIKeyXERIVCVUNBCKDF-UHFFFAOYSA-N
MW376.66 g/mol
LogP5.91
Rot. Bonds5

About 4-(3-cyclohexyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

4-(3-cyclohexyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (PubChem CID 173419645) has the molecular formula C23H40O2Si and a molecular weight of 376.66 g/mol. Its IUPAC name is 4-(3-cyclohexyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name4-(3-cyclohexyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
PubChem CID173419645
Molecular FormulaC23H40O2Si
Molecular Weight376.66 g/mol
Exact Mass376.28
IUPAC Name4-(3-cyclohexyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESC[SiH](C)OC(C=CC1CCC2C(=O)CCC12)(C1CCCCC1)C(C)(C)C
InChIInChI=1S/C23H40O2Si/c1-22(2,3)23(25-26(4)5,18-9-7-6-8-10-18)16-15-17-11-12-20-19(17)13-14-21(20)24/h15-20,26H,6-14H2,1-5H3
InChIKeyXERIVCVUNBCKDF-UHFFFAOYSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.66
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclohexyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The IUPAC name of 4-(3-cyclohexyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (CID 173419645) is 4-(3-cyclohexyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.
What is the SMILES notation for 4-(3-cyclohexyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The canonical SMILES for 4-(3-cyclohexyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is C[SiH](C)OC(C=CC1CCC2C(=O)CCC12)(C1CCCCC1)C(C)(C)C.
What is the InChIKey of 4-(3-cyclohexyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The InChIKey is XERIVCVUNBCKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O2Si/c1-22(2,3)23(25-26(4)5,18-9-7-6-8-10-18)16-15-17-11-12-20-19(17)13-14-21(20)24/h15-20,26H,6-14H2,1-5H3.
What are the key properties of 4-(3-cyclohexyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
4-(3-cyclohexyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one has a molecular weight of 376.66 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclohexyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is sourced from PubChem (CID 173419645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).