3-[6-[tert-butyl(dimethyl)silyl]oxyhexanoyl]-3-prop-2-enyloxepan-2-one

C21H38O4Si — CID 169121121

IUPAC3-[6-[tert-butyl(dimethyl)silyl]oxyhexanoyl]-3-prop-2-enyloxepan-2-one
SMILESC=CCC1(C(=O)CCCCCO[Si](C)(C)C(C)(C)C)CCCCOC1=O
InChIInChI=1S/C21H38O4Si/c1-7-14-21(15-10-12-16-24-19(21)23)18(22)13-9-8-11-17-25-26(5,6)20(2,3)4/h7H,1,8-17H2,2-6H3
InChIKeyFQTGRCROLVRXOF-UHFFFAOYSA-N
MW382.62 g/mol
LogP5.43
Rot. Bonds10

About 3-[6-[tert-butyl(dimethyl)silyl]oxyhexanoyl]-3-prop-2-enyloxepan-2-one

3-[6-[tert-butyl(dimethyl)silyl]oxyhexanoyl]-3-prop-2-enyloxepan-2-one (PubChem CID 169121121) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is 3-[6-[tert-butyl(dimethyl)silyl]oxyhexanoyl]-3-prop-2-enyloxepan-2-one.

Molecular Properties

Compound Name3-[6-[tert-butyl(dimethyl)silyl]oxyhexanoyl]-3-prop-2-enyloxepan-2-one
PubChem CID169121121
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Name3-[6-[tert-butyl(dimethyl)silyl]oxyhexanoyl]-3-prop-2-enyloxepan-2-one
SMILESC=CCC1(C(=O)CCCCCO[Si](C)(C)C(C)(C)C)CCCCOC1=O
InChIInChI=1S/C21H38O4Si/c1-7-14-21(15-10-12-16-24-19(21)23)18(22)13-9-8-11-17-25-26(5,6)20(2,3)4/h7H,1,8-17H2,2-6H3
InChIKeyFQTGRCROLVRXOF-UHFFFAOYSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 3-[6-[tert-butyl(dimethyl)silyl]oxyhexanoyl]-3-prop-2-enyloxepan-2-one?
The IUPAC name of 3-[6-[tert-butyl(dimethyl)silyl]oxyhexanoyl]-3-prop-2-enyloxepan-2-one (CID 169121121) is 3-[6-[tert-butyl(dimethyl)silyl]oxyhexanoyl]-3-prop-2-enyloxepan-2-one.
What is the SMILES notation for 3-[6-[tert-butyl(dimethyl)silyl]oxyhexanoyl]-3-prop-2-enyloxepan-2-one?
The canonical SMILES for 3-[6-[tert-butyl(dimethyl)silyl]oxyhexanoyl]-3-prop-2-enyloxepan-2-one is C=CCC1(C(=O)CCCCCO[Si](C)(C)C(C)(C)C)CCCCOC1=O.
What is the InChIKey of 3-[6-[tert-butyl(dimethyl)silyl]oxyhexanoyl]-3-prop-2-enyloxepan-2-one?
The InChIKey is FQTGRCROLVRXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-7-14-21(15-10-12-16-24-19(21)23)18(22)13-9-8-11-17-25-26(5,6)20(2,3)4/h7H,1,8-17H2,2-6H3.
What are the key properties of 3-[6-[tert-butyl(dimethyl)silyl]oxyhexanoyl]-3-prop-2-enyloxepan-2-one?
3-[6-[tert-butyl(dimethyl)silyl]oxyhexanoyl]-3-prop-2-enyloxepan-2-one has a molecular weight of 382.62 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[tert-butyl(dimethyl)silyl]oxyhexanoyl]-3-prop-2-enyloxepan-2-one is sourced from PubChem (CID 169121121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).