tert-butyl 17-anthracen-1-yloxyheptadecanoate

C35H50O3 — CID 175358206

IUPACtert-butyl 17-anthracen-1-yloxyheptadecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCOc1cccc2cc3ccccc3cc12
InChIInChI=1S/C35H50O3/c1-35(2,3)38-34(36)25-16-14-12-10-8-6-4-5-7-9-11-13-15-19-26-37-33-24-20-23-31-27-29-21-17-18-22-30(29)28-32(31)33/h17-18,20-24,27-28H,4-16,19,25-26H2,1-3H3
InChIKeyAMZKOEWSQDZPTH-UHFFFAOYSA-N
MW518.78 g/mol
LogP10.56
Rot. Bonds18

About tert-butyl 17-anthracen-1-yloxyheptadecanoate

tert-butyl 17-anthracen-1-yloxyheptadecanoate (PubChem CID 175358206) has the molecular formula C35H50O3 and a molecular weight of 518.78 g/mol. Its IUPAC name is tert-butyl 17-anthracen-1-yloxyheptadecanoate.

Molecular Properties

Compound Nametert-butyl 17-anthracen-1-yloxyheptadecanoate
PubChem CID175358206
Molecular FormulaC35H50O3
Molecular Weight518.78 g/mol
Exact Mass518.38
IUPAC Nametert-butyl 17-anthracen-1-yloxyheptadecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCOc1cccc2cc3ccccc3cc12
InChIInChI=1S/C35H50O3/c1-35(2,3)38-34(36)25-16-14-12-10-8-6-4-5-7-9-11-13-15-19-26-37-33-24-20-23-31-27-29-21-17-18-22-30(29)28-32(31)33/h17-18,20-24,27-28H,4-16,19,25-26H2,1-3H3
InChIKeyAMZKOEWSQDZPTH-UHFFFAOYSA-N
XLogP10.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.78
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 14-anthracen-1-yloxytetradecanoate
CID 175607187
tert-butyl 11-anthracen-1-yloxyundecanoate
CID 175146311
ethyl 19-anthracen-1-yloxynonadecanoate
CID 175607147
ethyl 15-anthracen-1-yloxypentadecanoate
CID 175607190
propan-2-yl 18-anthracen-1-yloxyoctadecanoate
CID 175141945
1-nonoxyanthracene
CID 86193569
8-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]quinoline-2-carboxylic acid
CID 66815646
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
tert-butyl 8-(3-propan-2-ylphenoxy)octanoate
CID 134574821
tert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate
CID 168730127
5-naphthalen-1-yloxypentanoic acid;5-naphthalen-2-yloxypentanoic acid
CID 138543521
tert-butyl 2-(anthracen-1-ylmethylsulfanyl)acetate
CID 88949513

Frequently Asked Questions

What is the IUPAC name of tert-butyl 17-anthracen-1-yloxyheptadecanoate?
The IUPAC name of tert-butyl 17-anthracen-1-yloxyheptadecanoate (CID 175358206) is tert-butyl 17-anthracen-1-yloxyheptadecanoate.
What is the SMILES notation for tert-butyl 17-anthracen-1-yloxyheptadecanoate?
The canonical SMILES for tert-butyl 17-anthracen-1-yloxyheptadecanoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCOc1cccc2cc3ccccc3cc12.
What is the InChIKey of tert-butyl 17-anthracen-1-yloxyheptadecanoate?
The InChIKey is AMZKOEWSQDZPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O3/c1-35(2,3)38-34(36)25-16-14-12-10-8-6-4-5-7-9-11-13-15-19-26-37-33-24-20-23-31-27-29-21-17-18-22-30(29)28-32(31)33/h17-18,20-24,27-28H,4-16,19,25-26H2,1-3H3.
What are the key properties of tert-butyl 17-anthracen-1-yloxyheptadecanoate?
tert-butyl 17-anthracen-1-yloxyheptadecanoate has a molecular weight of 518.78 g/mol, XLogP of 10.56, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 17-anthracen-1-yloxyheptadecanoate is sourced from PubChem (CID 175358206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).