trihexyl 4-(oxiran-2-yl)butyl silicate

C24H50O5Si — CID 22098092

IUPACtrihexyl 4-(oxiran-2-yl)butyl silicate
SMILESCCCCCCO[Si](OCCCCCC)(OCCCCCC)OCCCCC1CO1
InChIInChI=1S/C24H50O5Si/c1-4-7-10-14-19-26-30(27-20-15-11-8-5-2,28-21-16-12-9-6-3)29-22-17-13-18-24-23-25-24/h24H,4-23H2,1-3H3
InChIKeyZVQVELKKDPCQGT-UHFFFAOYSA-N
MW446.75 g/mol
LogP6.80
Rot. Bonds24

About trihexyl 4-(oxiran-2-yl)butyl silicate

trihexyl 4-(oxiran-2-yl)butyl silicate (PubChem CID 22098092) has the molecular formula C24H50O5Si and a molecular weight of 446.75 g/mol. Its IUPAC name is trihexyl 4-(oxiran-2-yl)butyl silicate.

Molecular Properties

Compound Nametrihexyl 4-(oxiran-2-yl)butyl silicate
PubChem CID22098092
Molecular FormulaC24H50O5Si
Molecular Weight446.75 g/mol
Exact Mass446.34
IUPAC Nametrihexyl 4-(oxiran-2-yl)butyl silicate
SMILESCCCCCCO[Si](OCCCCCC)(OCCCCCC)OCCCCC1CO1
InChIInChI=1S/C24H50O5Si/c1-4-7-10-14-19-26-30(27-20-15-11-8-5-2,28-21-16-12-9-6-3)29-22-17-13-18-24-23-25-24/h24H,4-23H2,1-3H3
InChIKeyZVQVELKKDPCQGT-UHFFFAOYSA-N
XLogP6.80
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.75
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(4-dodecoxybutyl)oxirane
CID 22900888
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
(2R)-2-octadecyloxirane
CID 98043533
2-tetradecyloxirane
CID 23741
2-tetratetracontyloxirane
CID 102093754
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-hexadecyloxirane;tetradecane
CID 174899291
(2R)-2-pentyloxirane
CID 11147691
ethene;2-hexadecyloxirane
CID 174880180
triheptyl pentyl silicate
CID 141280740
decyl trihexyl silicate
CID 141280760

Frequently Asked Questions

What is the IUPAC name of trihexyl 4-(oxiran-2-yl)butyl silicate?
The IUPAC name of trihexyl 4-(oxiran-2-yl)butyl silicate (CID 22098092) is trihexyl 4-(oxiran-2-yl)butyl silicate.
What is the SMILES notation for trihexyl 4-(oxiran-2-yl)butyl silicate?
The canonical SMILES for trihexyl 4-(oxiran-2-yl)butyl silicate is CCCCCCO[Si](OCCCCCC)(OCCCCCC)OCCCCC1CO1.
What is the InChIKey of trihexyl 4-(oxiran-2-yl)butyl silicate?
The InChIKey is ZVQVELKKDPCQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O5Si/c1-4-7-10-14-19-26-30(27-20-15-11-8-5-2,28-21-16-12-9-6-3)29-22-17-13-18-24-23-25-24/h24H,4-23H2,1-3H3.
What are the key properties of trihexyl 4-(oxiran-2-yl)butyl silicate?
trihexyl 4-(oxiran-2-yl)butyl silicate has a molecular weight of 446.75 g/mol, XLogP of 6.80, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trihexyl 4-(oxiran-2-yl)butyl silicate is sourced from PubChem (CID 22098092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).