tert-butyl 11-anthracen-1-yloxyundecanoate

C29H38O3 — CID 175146311

IUPACtert-butyl 11-anthracen-1-yloxyundecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCOc1cccc2cc3ccccc3cc12
InChIInChI=1S/C29H38O3/c1-29(2,3)32-28(30)19-10-8-6-4-5-7-9-13-20-31-27-18-14-17-25-21-23-15-11-12-16-24(23)22-26(25)27/h11-12,14-18,21-22H,4-10,13,19-20H2,1-3H3
InChIKeyAOCBIAAULSGMBR-UHFFFAOYSA-N
MW434.62 g/mol
LogP8.22
Rot. Bonds12

About tert-butyl 11-anthracen-1-yloxyundecanoate

tert-butyl 11-anthracen-1-yloxyundecanoate (PubChem CID 175146311) has the molecular formula C29H38O3 and a molecular weight of 434.62 g/mol. Its IUPAC name is tert-butyl 11-anthracen-1-yloxyundecanoate.

Molecular Properties

Compound Nametert-butyl 11-anthracen-1-yloxyundecanoate
PubChem CID175146311
Molecular FormulaC29H38O3
Molecular Weight434.62 g/mol
Exact Mass434.28
IUPAC Nametert-butyl 11-anthracen-1-yloxyundecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCOc1cccc2cc3ccccc3cc12
InChIInChI=1S/C29H38O3/c1-29(2,3)32-28(30)19-10-8-6-4-5-7-9-13-20-31-27-18-14-17-25-21-23-15-11-12-16-24(23)22-26(25)27/h11-12,14-18,21-22H,4-10,13,19-20H2,1-3H3
InChIKeyAOCBIAAULSGMBR-UHFFFAOYSA-N
XLogP8.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 58.22
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 17-anthracen-1-yloxyheptadecanoate
CID 175358206
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 11-anthracen-1-yloxyundecanoate?
The IUPAC name of tert-butyl 11-anthracen-1-yloxyundecanoate (CID 175146311) is tert-butyl 11-anthracen-1-yloxyundecanoate.
What is the SMILES notation for tert-butyl 11-anthracen-1-yloxyundecanoate?
The canonical SMILES for tert-butyl 11-anthracen-1-yloxyundecanoate is CC(C)(C)OC(=O)CCCCCCCCCCOc1cccc2cc3ccccc3cc12.
What is the InChIKey of tert-butyl 11-anthracen-1-yloxyundecanoate?
The InChIKey is AOCBIAAULSGMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O3/c1-29(2,3)32-28(30)19-10-8-6-4-5-7-9-13-20-31-27-18-14-17-25-21-23-15-11-12-16-24(23)22-26(25)27/h11-12,14-18,21-22H,4-10,13,19-20H2,1-3H3.
What are the key properties of tert-butyl 11-anthracen-1-yloxyundecanoate?
tert-butyl 11-anthracen-1-yloxyundecanoate has a molecular weight of 434.62 g/mol, XLogP of 8.22, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-anthracen-1-yloxyundecanoate is sourced from PubChem (CID 175146311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).