4-[tert-butyl(dimethyl)silyl]oxy-3-hexyl-6-undecyloxan-2-one

C28H56O3Si — CID 14847008

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-3-hexyl-6-undecyloxan-2-one
SMILESCCCCCCCCCCCC1CC(O[Si](C)(C)C(C)(C)C)C(CCCCCC)C(=O)O1
InChIInChI=1S/C28H56O3Si/c1-8-10-12-14-15-16-17-18-19-21-24-23-26(31-32(6,7)28(3,4)5)25(27(29)30-24)22-20-13-11-9-2/h24-26H,8-23H2,1-7H3
InChIKeySADDCMOSKFSCRX-UHFFFAOYSA-N
MW468.84 g/mol
LogP9.20
Rot. Bonds17

About 4-[tert-butyl(dimethyl)silyl]oxy-3-hexyl-6-undecyloxan-2-one

4-[tert-butyl(dimethyl)silyl]oxy-3-hexyl-6-undecyloxan-2-one (PubChem CID 14847008) has the molecular formula C28H56O3Si and a molecular weight of 468.84 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-3-hexyl-6-undecyloxan-2-one.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-3-hexyl-6-undecyloxan-2-one
PubChem CID14847008
Molecular FormulaC28H56O3Si
Molecular Weight468.84 g/mol
Exact Mass468.40
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-3-hexyl-6-undecyloxan-2-one
SMILESCCCCCCCCCCCC1CC(O[Si](C)(C)C(C)(C)C)C(CCCCCC)C(=O)O1
InChIInChI=1S/C28H56O3Si/c1-8-10-12-14-15-16-17-18-19-21-24-23-26(31-32(6,7)28(3,4)5)25(27(29)30-24)22-20-13-11-9-2/h24-26H,8-23H2,1-7H3
InChIKeySADDCMOSKFSCRX-UHFFFAOYSA-N
XLogP9.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.84
LogP ≤ 59.20
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'}

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Related Compounds

4-(tert-Butyldimethylsiloxy)-3,4,5,6-tetrahydro-6-methyl-3-(2-oxopropyl)-2H-pyran-2-one
CID 130361
(5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-one
CID 10849827
Orlistat Impurity 63
CID 10937089
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]propanal
CID 10950338
(3S,4S)-4-[(S)-2-(tert-butyldimethylsiloxy)tridecyl]-3-hexyl-2-oxetanone
CID 11583592
Butyl 5-fluoro-2-(2-methylsilyloxan-2-yl)pentanoate
CID 174878180
(3R^*^,4S^*^)-3-Hexyl-3-(trimethylsilyl)-4-[(S^*^)-2'-(tert-butyl-dimethylsiloxy)-2'-cyclohexylethyl]-2-oxetanone
CID 10504502
(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one
CID 10615212
(3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-3-trimethylsilyloxetan-2-one
CID 10929596
1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]butan-2-one
CID 10947879
methyl (3R)-3-cyclohexyl-3-trimethylsilyloxypropanoate
CID 10967187
(4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-tri(propan-2-yl)silyloxyoxan-2-one
CID 11236491

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-hexyl-6-undecyloxan-2-one?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-hexyl-6-undecyloxan-2-one (CID 14847008) is 4-[tert-butyl(dimethyl)silyl]oxy-3-hexyl-6-undecyloxan-2-one.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-3-hexyl-6-undecyloxan-2-one?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-3-hexyl-6-undecyloxan-2-one is CCCCCCCCCCCC1CC(O[Si](C)(C)C(C)(C)C)C(CCCCCC)C(=O)O1.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-3-hexyl-6-undecyloxan-2-one?
The InChIKey is SADDCMOSKFSCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O3Si/c1-8-10-12-14-15-16-17-18-19-21-24-23-26(31-32(6,7)28(3,4)5)25(27(29)30-24)22-20-13-11-9-2/h24-26H,8-23H2,1-7H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-3-hexyl-6-undecyloxan-2-one?
4-[tert-butyl(dimethyl)silyl]oxy-3-hexyl-6-undecyloxan-2-one has a molecular weight of 468.84 g/mol, XLogP of 9.20, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-3-hexyl-6-undecyloxan-2-one is sourced from PubChem (CID 14847008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).