1-hexadecoxy-3-trityloxypropan-2-one

C38H52O3 — CID 21299162

IUPAC1-hexadecoxy-3-trityloxypropan-2-one
SMILESCCCCCCCCCCCCCCCCOCC(=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-31-40-32-37(39)33-41-38(34-25-18-15-19-26-34,35-27-20-16-21-28-35)36-29-22-17-23-30-36/h15-23,25-30H,2-14,24,31-33H2,1H3
InChIKeyIKKYZXTTYWYIEC-UHFFFAOYSA-N
MW556.83 g/mol
LogP10.06
Rot. Bonds23

About 1-hexadecoxy-3-trityloxypropan-2-one

1-hexadecoxy-3-trityloxypropan-2-one (PubChem CID 21299162) has the molecular formula C38H52O3 and a molecular weight of 556.83 g/mol. Its IUPAC name is 1-hexadecoxy-3-trityloxypropan-2-one.

Molecular Properties

Compound Name1-hexadecoxy-3-trityloxypropan-2-one
PubChem CID21299162
Molecular FormulaC38H52O3
Molecular Weight556.83 g/mol
Exact Mass556.39
IUPAC Name1-hexadecoxy-3-trityloxypropan-2-one
SMILESCCCCCCCCCCCCCCCCOCC(=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-31-40-32-37(39)33-41-38(34-25-18-15-19-26-34,35-27-20-16-21-28-35)36-29-22-17-23-30-36/h15-23,25-30H,2-14,24,31-33H2,1H3
InChIKeyIKKYZXTTYWYIEC-UHFFFAOYSA-N
XLogP10.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.83
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol
CID 71409528
2-(6-trityloxyhexoxymethyl)henicos-1-en-3-yl carbamate
CID 70441139
(2R)-1-octoxy-3-trityloxypropan-2-ol
CID 67230477
1-tetradecoxy-3-trityloxypropan-2-ol
CID 12896847
(2R)-1-icosoxy-3-trityloxypropan-2-ol
CID 67327008
methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate
CID 70521222
[(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene
CID 154476961
5-(5-trityloxypentoxy)pentanoic acid
CID 122573368
benzoic acid;1-pentoxypentane
CID 70815519
2-[(2-pentoxyacetyl)amino]-2-phenylpropanoic acid
CID 66656181
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688

Frequently Asked Questions

What is the IUPAC name of 1-hexadecoxy-3-trityloxypropan-2-one?
The IUPAC name of 1-hexadecoxy-3-trityloxypropan-2-one (CID 21299162) is 1-hexadecoxy-3-trityloxypropan-2-one.
What is the SMILES notation for 1-hexadecoxy-3-trityloxypropan-2-one?
The canonical SMILES for 1-hexadecoxy-3-trityloxypropan-2-one is CCCCCCCCCCCCCCCCOCC(=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-hexadecoxy-3-trityloxypropan-2-one?
The InChIKey is IKKYZXTTYWYIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-31-40-32-37(39)33-41-38(34-25-18-15-19-26-34,35-27-20-16-21-28-35)36-29-22-17-23-30-36/h15-23,25-30H,2-14,24,31-33H2,1H3.
What are the key properties of 1-hexadecoxy-3-trityloxypropan-2-one?
1-hexadecoxy-3-trityloxypropan-2-one has a molecular weight of 556.83 g/mol, XLogP of 10.06, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecoxy-3-trityloxypropan-2-one is sourced from PubChem (CID 21299162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).