pentyl 5-(3-tert-butylphenyl)pentanoate

C20H32O2 — CID 174752066

IUPACpentyl 5-(3-tert-butylphenyl)pentanoate
SMILESCCCCCOC(=O)CCCCc1cccc(C(C)(C)C)c1
InChIInChI=1S/C20H32O2/c1-5-6-9-15-22-19(21)14-8-7-11-17-12-10-13-18(16-17)20(2,3)4/h10,12-13,16H,5-9,11,14-15H2,1-4H3
InChIKeyJRFFIROFZFFAIU-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.43
Rot. Bonds9

About pentyl 5-(3-tert-butylphenyl)pentanoate

pentyl 5-(3-tert-butylphenyl)pentanoate (PubChem CID 174752066) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is pentyl 5-(3-tert-butylphenyl)pentanoate.

Molecular Properties

Compound Namepentyl 5-(3-tert-butylphenyl)pentanoate
PubChem CID174752066
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Namepentyl 5-(3-tert-butylphenyl)pentanoate
SMILESCCCCCOC(=O)CCCCc1cccc(C(C)(C)C)c1
InChIInChI=1S/C20H32O2/c1-5-6-9-15-22-19(21)14-8-7-11-17-12-10-13-18(16-17)20(2,3)4/h10,12-13,16H,5-9,11,14-15H2,1-4H3
InChIKeyJRFFIROFZFFAIU-UHFFFAOYSA-N
XLogP5.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.43
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

3-(3-tert-butylphenyl)propyl pentanoate
CID 118040230
(3-tert-butylphenyl)methyl docosanoate
CID 91029911
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
1-O-decyl 10-O-(3-ethylphenyl) decanedioate
CID 91711606
5-O-[2-(3-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727901
5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate
CID 91727902
undecyl 12-[[4-[2-[4-[(12-oxo-12-undecoxydodecyl)sulfanyl-(3-undecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-undecylphenoxy)phosphanyl]sulfanyldodecanoate
CID 101327253
pentadecyl 16-[[4-[2-[4-[(16-oxo-16-pentadecoxyhexadecyl)sulfanyl-(3-pentadecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-pentadecylphenoxy)phosphanyl]sulfanylhexadecanoate
CID 101327265
1-butyl-3-tert-butylbenzene;decyl dihydrogen phosphite
CID 158558056
4-phenylbutyl butanoate
CID 59678642

Frequently Asked Questions

What is the IUPAC name of pentyl 5-(3-tert-butylphenyl)pentanoate?
The IUPAC name of pentyl 5-(3-tert-butylphenyl)pentanoate (CID 174752066) is pentyl 5-(3-tert-butylphenyl)pentanoate.
What is the SMILES notation for pentyl 5-(3-tert-butylphenyl)pentanoate?
The canonical SMILES for pentyl 5-(3-tert-butylphenyl)pentanoate is CCCCCOC(=O)CCCCc1cccc(C(C)(C)C)c1.
What is the InChIKey of pentyl 5-(3-tert-butylphenyl)pentanoate?
The InChIKey is JRFFIROFZFFAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-5-6-9-15-22-19(21)14-8-7-11-17-12-10-13-18(16-17)20(2,3)4/h10,12-13,16H,5-9,11,14-15H2,1-4H3.
What are the key properties of pentyl 5-(3-tert-butylphenyl)pentanoate?
pentyl 5-(3-tert-butylphenyl)pentanoate has a molecular weight of 304.47 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 5-(3-tert-butylphenyl)pentanoate is sourced from PubChem (CID 174752066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).