(3-tert-butylphenyl)methyl docosanoate

C33H58O2 — CID 91029911

IUPAC(3-tert-butylphenyl)methyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCc1cccc(C(C)(C)C)c1
InChIInChI=1S/C33H58O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-32(34)35-29-30-25-24-26-31(28-30)33(2,3)4/h24-26,28H,5-23,27,29H2,1-4H3
InChIKeyVPXWMEVVFSNOOM-UHFFFAOYSA-N
MW486.83 g/mol
LogP10.85
Rot. Bonds22

About (3-tert-butylphenyl)methyl docosanoate

(3-tert-butylphenyl)methyl docosanoate (PubChem CID 91029911) has the molecular formula C33H58O2 and a molecular weight of 486.83 g/mol. Its IUPAC name is (3-tert-butylphenyl)methyl docosanoate.

Molecular Properties

Compound Name(3-tert-butylphenyl)methyl docosanoate
PubChem CID91029911
Molecular FormulaC33H58O2
Molecular Weight486.83 g/mol
Exact Mass486.44
IUPAC Name(3-tert-butylphenyl)methyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCc1cccc(C(C)(C)C)c1
InChIInChI=1S/C33H58O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-32(34)35-29-30-25-24-26-31(28-30)33(2,3)4/h24-26,28H,5-23,27,29H2,1-4H3
InChIKeyVPXWMEVVFSNOOM-UHFFFAOYSA-N
XLogP10.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.83
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentyl 5-(3-tert-butylphenyl)pentanoate
CID 174752066
(3-methoxyphenyl)methyl hexadecanoate
CID 23119633
benzyl heptadecanoate
CID 522569
3-(3-tert-butylphenyl)propyl pentanoate
CID 118040230
1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate
CID 91735237
benzyl 3-(3-tert-butylphenyl)propanoate
CID 57323126
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate
CID 91707222
(3-tert-butylphenyl)methyl carbonochloridate
CID 174300484
(3-methoxyphenyl)methyl pentanoate
CID 78789338
(3,4-dichlorophenyl)methyl docosanoate
CID 90980389
(3,4-dibromophenyl)methyl tetradecanoate
CID 23119739

Frequently Asked Questions

What is the IUPAC name of (3-tert-butylphenyl)methyl docosanoate?
The IUPAC name of (3-tert-butylphenyl)methyl docosanoate (CID 91029911) is (3-tert-butylphenyl)methyl docosanoate.
What is the SMILES notation for (3-tert-butylphenyl)methyl docosanoate?
The canonical SMILES for (3-tert-butylphenyl)methyl docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OCc1cccc(C(C)(C)C)c1.
What is the InChIKey of (3-tert-butylphenyl)methyl docosanoate?
The InChIKey is VPXWMEVVFSNOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-32(34)35-29-30-25-24-26-31(28-30)33(2,3)4/h24-26,28H,5-23,27,29H2,1-4H3.
What are the key properties of (3-tert-butylphenyl)methyl docosanoate?
(3-tert-butylphenyl)methyl docosanoate has a molecular weight of 486.83 g/mol, XLogP of 10.85, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butylphenyl)methyl docosanoate is sourced from PubChem (CID 91029911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).