2-[5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate

C24H44O3Si — CID 10645167

IUPAC2-[5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate
SMILESCC(=O)OCCC1=C(C)CCC(/C=C\CCCO[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C24H44O3Si/c1-19-14-15-21(24(6,7)22(19)16-18-26-20(2)25)13-11-10-12-17-27-28(8,9)23(3,4)5/h11,13,21H,10,12,14-18H2,1-9H3/b13-11-
InChIKeyJBTDTNBRCVZZED-QBFSEMIESA-N
MW408.70 g/mol
LogP7.05
Rot. Bonds9

About 2-[5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate

2-[5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate (PubChem CID 10645167) has the molecular formula C24H44O3Si and a molecular weight of 408.70 g/mol. Its IUPAC name is 2-[5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate
PubChem CID10645167
Molecular FormulaC24H44O3Si
Molecular Weight408.70 g/mol
Exact Mass408.31
IUPAC Name2-[5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate
SMILESCC(=O)OCCC1=C(C)CCC(/C=C\CCCO[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C24H44O3Si/c1-19-14-15-21(24(6,7)22(19)16-18-26-20(2)25)13-11-10-12-17-27-28(8,9)23(3,4)5/h11,13,21H,10,12,14-18H2,1-9H3/b13-11-
InChIKeyJBTDTNBRCVZZED-QBFSEMIESA-N
XLogP7.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.70
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate?
The IUPAC name of 2-[5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate (CID 10645167) is 2-[5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate.
What is the SMILES notation for 2-[5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate?
The canonical SMILES for 2-[5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate is CC(=O)OCCC1=C(C)CCC(/C=C\CCCO[Si](C)(C)C(C)(C)C)C1(C)C.
What is the InChIKey of 2-[5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate?
The InChIKey is JBTDTNBRCVZZED-QBFSEMIESA-N. The full InChI is InChI=1S/C24H44O3Si/c1-19-14-15-21(24(6,7)22(19)16-18-26-20(2)25)13-11-10-12-17-27-28(8,9)23(3,4)5/h11,13,21H,10,12,14-18H2,1-9H3/b13-11-.
What are the key properties of 2-[5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate?
2-[5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate has a molecular weight of 408.70 g/mol, XLogP of 7.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate is sourced from PubChem (CID 10645167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).