1,2,3-trihexadecoxybenzene

C54H102O3 — CID 15518170

IUPAC1,2,3-trihexadecoxybenzene
SMILESCCCCCCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H102O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49-55-52-47-46-48-53(56-50-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54(52)57-51-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h46-48H,4-45,49-51H2,1-3H3
InChIKeyDZORZGNDTOMRJA-UHFFFAOYSA-N
MW799.41 g/mol
LogP19.27
Rot. Bonds48

About 1,2,3-trihexadecoxybenzene

1,2,3-trihexadecoxybenzene (PubChem CID 15518170) has the molecular formula C54H102O3 and a molecular weight of 799.41 g/mol. Its IUPAC name is 1,2,3-trihexadecoxybenzene.

Molecular Properties

Compound Name1,2,3-trihexadecoxybenzene
PubChem CID15518170
Molecular FormulaC54H102O3
Molecular Weight799.41 g/mol
Exact Mass798.78
IUPAC Name1,2,3-trihexadecoxybenzene
SMILESCCCCCCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H102O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49-55-52-47-46-48-53(56-50-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54(52)57-51-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h46-48H,4-45,49-51H2,1-3H3
InChIKeyDZORZGNDTOMRJA-UHFFFAOYSA-N
XLogP19.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds48
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.41
LogP ≤ 519.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 11308140
2-dodecoxy-1-methoxy-3-propoxybenzene
CID 142743634
1,2-diethoxy-3-pentoxybenzene
CID 174527240
2,3-dipentoxyphenol
CID 57426098
1,5,9,10-tetra(tridecoxy)anthracene
CID 139930203
1,8,9,10-tetra(pentadecoxy)anthracene
CID 139930238
1,8,9,10-tetra(tetradecoxy)anthracene
CID 139930109
1,4-didodecoxynaphthalene
CID 21304164
2,6-di(nonoxy)phenol
CID 22024876
2,6-diheptoxyphenol
CID 57426104
5-pentoxynaphthalen-1-ol
CID 67823980
1,4,5,8-tetrahexoxyanthracene
CID 101142141

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trihexadecoxybenzene?
The IUPAC name of 1,2,3-trihexadecoxybenzene (CID 15518170) is 1,2,3-trihexadecoxybenzene.
What is the SMILES notation for 1,2,3-trihexadecoxybenzene?
The canonical SMILES for 1,2,3-trihexadecoxybenzene is CCCCCCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC.
What is the InChIKey of 1,2,3-trihexadecoxybenzene?
The InChIKey is DZORZGNDTOMRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H102O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49-55-52-47-46-48-53(56-50-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54(52)57-51-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h46-48H,4-45,49-51H2,1-3H3.
What are the key properties of 1,2,3-trihexadecoxybenzene?
1,2,3-trihexadecoxybenzene has a molecular weight of 799.41 g/mol, XLogP of 19.27, 48 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trihexadecoxybenzene is sourced from PubChem (CID 15518170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).