tert-butyl 6-[(4-ethoxyphenyl)methyl]tridecanoate

C26H44O3 — CID 150865764

IUPACtert-butyl 6-[(4-ethoxyphenyl)methyl]tridecanoate
SMILESCCCCCCCC(CCCCC(=O)OC(C)(C)C)Cc1ccc(OCC)cc1
InChIInChI=1S/C26H44O3/c1-6-8-9-10-11-14-22(15-12-13-16-25(27)29-26(3,4)5)21-23-17-19-24(20-18-23)28-7-2/h17-20,22H,6-16,21H2,1-5H3
InChIKeyKSZZITAMBYOFQF-UHFFFAOYSA-N
MW404.64 g/mol
LogP7.51
Rot. Bonds15

About tert-butyl 6-[(4-ethoxyphenyl)methyl]tridecanoate

tert-butyl 6-[(4-ethoxyphenyl)methyl]tridecanoate (PubChem CID 150865764) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is tert-butyl 6-[(4-ethoxyphenyl)methyl]tridecanoate.

Molecular Properties

Compound Nametert-butyl 6-[(4-ethoxyphenyl)methyl]tridecanoate
PubChem CID150865764
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Nametert-butyl 6-[(4-ethoxyphenyl)methyl]tridecanoate
SMILESCCCCCCCC(CCCCC(=O)OC(C)(C)C)Cc1ccc(OCC)cc1
InChIInChI=1S/C26H44O3/c1-6-8-9-10-11-14-22(15-12-13-16-25(27)29-26(3,4)5)21-23-17-19-24(20-18-23)28-7-2/h17-20,22H,6-16,21H2,1-5H3
InChIKeyKSZZITAMBYOFQF-UHFFFAOYSA-N
XLogP7.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.51
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 174872722
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tert-butyl decanoate;hydrobromide
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butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
methyl 6-benzylundecanoate
CID 58960739
tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate
CID 103522430
tert-butyl 3-(4-butylphenoxy)propanoate
CID 116659256
8-O-tert-butyl 1-O-decan-4-yl octanedioate
CID 170657128
tert-butyl 6-oxotetradecanoate
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tert-butyl heptanoate;dimethylphosphane
CID 175245603

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(4-ethoxyphenyl)methyl]tridecanoate?
The IUPAC name of tert-butyl 6-[(4-ethoxyphenyl)methyl]tridecanoate (CID 150865764) is tert-butyl 6-[(4-ethoxyphenyl)methyl]tridecanoate.
What is the SMILES notation for tert-butyl 6-[(4-ethoxyphenyl)methyl]tridecanoate?
The canonical SMILES for tert-butyl 6-[(4-ethoxyphenyl)methyl]tridecanoate is CCCCCCCC(CCCCC(=O)OC(C)(C)C)Cc1ccc(OCC)cc1.
What is the InChIKey of tert-butyl 6-[(4-ethoxyphenyl)methyl]tridecanoate?
The InChIKey is KSZZITAMBYOFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3/c1-6-8-9-10-11-14-22(15-12-13-16-25(27)29-26(3,4)5)21-23-17-19-24(20-18-23)28-7-2/h17-20,22H,6-16,21H2,1-5H3.
What are the key properties of tert-butyl 6-[(4-ethoxyphenyl)methyl]tridecanoate?
tert-butyl 6-[(4-ethoxyphenyl)methyl]tridecanoate has a molecular weight of 404.64 g/mol, XLogP of 7.51, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(4-ethoxyphenyl)methyl]tridecanoate is sourced from PubChem (CID 150865764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).