2-(6-trityloxyhexoxymethyl)but-2-en-1-ol

C30H36O3 — CID 70439044

IUPAC2-(6-trityloxyhexoxymethyl)but-2-en-1-ol
SMILESCC=C(CO)COCCCCCCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36O3/c1-2-26(24-31)25-32-22-14-3-4-15-23-33-30(27-16-8-5-9-17-27,28-18-10-6-11-19-28)29-20-12-7-13-21-29/h2,5-13,16-21,31H,3-4,14-15,22-25H2,1H3
InChIKeyUCNSZVUADYGEGQ-UHFFFAOYSA-N
MW444.62 g/mol
LogP6.51
Rot. Bonds14

About 2-(6-trityloxyhexoxymethyl)but-2-en-1-ol

2-(6-trityloxyhexoxymethyl)but-2-en-1-ol (PubChem CID 70439044) has the molecular formula C30H36O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is 2-(6-trityloxyhexoxymethyl)but-2-en-1-ol.

Molecular Properties

Compound Name2-(6-trityloxyhexoxymethyl)but-2-en-1-ol
PubChem CID70439044
Molecular FormulaC30H36O3
Molecular Weight444.62 g/mol
Exact Mass444.27
IUPAC Name2-(6-trityloxyhexoxymethyl)but-2-en-1-ol
SMILESCC=C(CO)COCCCCCCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36O3/c1-2-26(24-31)25-32-22-14-3-4-15-23-33-30(27-16-8-5-9-17-27,28-18-10-6-11-19-28)29-20-12-7-13-21-29/h2,5-13,16-21,31H,3-4,14-15,22-25H2,1H3
InChIKeyUCNSZVUADYGEGQ-UHFFFAOYSA-N
XLogP6.51
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[2-(octadecoxymethyl)prop-2-enoxy-diphenylmethyl]benzene
CID 168831330
[diphenyl(4-prop-2-enoxybutoxy)methyl]benzene
CID 11462923
5-(5-trityloxypentoxy)pentanoic acid
CID 122573368
1-hexadecoxy-3-trityloxypropan-2-one
CID 21299162
1-methoxy-4-(10-trityloxydecoxymethyl)benzene
CID 11284058
2-(6-trityloxyhexoxymethyl)henicos-1-en-3-yl carbamate
CID 70441139
(2S)-6-trityloxyhexane-1,2-diol
CID 100961940
4-trityloxybutyl 2-methylprop-2-enoate
CID 141487802
heptakis([diphenyl(propoxy)methyl]benzene);2-trityloxyethanol
CID 159570808
tert-butyl-dimethyl-(6-trityloxyhexoxy)silane
CID 16753413
methyl 5-trityloxypentanoate
CID 171841896
(2R)-1-octoxy-3-trityloxypropan-2-ol
CID 67230477

Frequently Asked Questions

What is the IUPAC name of 2-(6-trityloxyhexoxymethyl)but-2-en-1-ol?
The IUPAC name of 2-(6-trityloxyhexoxymethyl)but-2-en-1-ol (CID 70439044) is 2-(6-trityloxyhexoxymethyl)but-2-en-1-ol.
What is the SMILES notation for 2-(6-trityloxyhexoxymethyl)but-2-en-1-ol?
The canonical SMILES for 2-(6-trityloxyhexoxymethyl)but-2-en-1-ol is CC=C(CO)COCCCCCCOC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(6-trityloxyhexoxymethyl)but-2-en-1-ol?
The InChIKey is UCNSZVUADYGEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O3/c1-2-26(24-31)25-32-22-14-3-4-15-23-33-30(27-16-8-5-9-17-27,28-18-10-6-11-19-28)29-20-12-7-13-21-29/h2,5-13,16-21,31H,3-4,14-15,22-25H2,1H3.
What are the key properties of 2-(6-trityloxyhexoxymethyl)but-2-en-1-ol?
2-(6-trityloxyhexoxymethyl)but-2-en-1-ol has a molecular weight of 444.62 g/mol, XLogP of 6.51, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-trityloxyhexoxymethyl)but-2-en-1-ol is sourced from PubChem (CID 70439044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).