3-(3-tert-butylphenyl)propyl pentanoate

C18H28O2 — CID 118040230

IUPAC3-(3-tert-butylphenyl)propyl pentanoate
SMILESCCCCC(=O)OCCCc1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H28O2/c1-5-6-12-17(19)20-13-8-10-15-9-7-11-16(14-15)18(2,3)4/h7,9,11,14H,5-6,8,10,12-13H2,1-4H3
InChIKeyHJDZBXFVGDUNMF-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.65
Rot. Bonds7

About 3-(3-tert-butylphenyl)propyl pentanoate

3-(3-tert-butylphenyl)propyl pentanoate (PubChem CID 118040230) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 3-(3-tert-butylphenyl)propyl pentanoate.

Molecular Properties

Compound Name3-(3-tert-butylphenyl)propyl pentanoate
PubChem CID118040230
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name3-(3-tert-butylphenyl)propyl pentanoate
SMILESCCCCC(=O)OCCCc1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H28O2/c1-5-6-12-17(19)20-13-8-10-15-9-7-11-16(14-15)18(2,3)4/h7,9,11,14H,5-6,8,10,12-13H2,1-4H3
InChIKeyHJDZBXFVGDUNMF-UHFFFAOYSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.65
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-tert-butylphenyl)methyl docosanoate
CID 91029911
2-(3-chlorophenyl)ethyl pentanoate
CID 141256814
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
benzyl 3-(3-tert-butylphenyl)propanoate
CID 57323126
5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate
CID 91727895
3-pyridin-4-ylpropyl pentanoate
CID 78842155
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate
CID 162120236
5-O-[2-(3-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727901

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylphenyl)propyl pentanoate?
The IUPAC name of 3-(3-tert-butylphenyl)propyl pentanoate (CID 118040230) is 3-(3-tert-butylphenyl)propyl pentanoate.
What is the SMILES notation for 3-(3-tert-butylphenyl)propyl pentanoate?
The canonical SMILES for 3-(3-tert-butylphenyl)propyl pentanoate is CCCCC(=O)OCCCc1cccc(C(C)(C)C)c1.
What is the InChIKey of 3-(3-tert-butylphenyl)propyl pentanoate?
The InChIKey is HJDZBXFVGDUNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-5-6-12-17(19)20-13-8-10-15-9-7-11-16(14-15)18(2,3)4/h7,9,11,14H,5-6,8,10,12-13H2,1-4H3.
What are the key properties of 3-(3-tert-butylphenyl)propyl pentanoate?
3-(3-tert-butylphenyl)propyl pentanoate has a molecular weight of 276.42 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylphenyl)propyl pentanoate is sourced from PubChem (CID 118040230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).