phenyl 2-ethyloctanoate

C16H24O2 — CID 54211656

IUPACphenyl 2-ethyloctanoate
SMILESCCCCCCC(CC)C(=O)Oc1ccccc1
InChIInChI=1S/C16H24O2/c1-3-5-6-8-11-14(4-2)16(17)18-15-12-9-7-10-13-15/h7,9-10,12-14H,3-6,8,11H2,1-2H3
InChIKeyPWJCZFUVHMRQFY-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.59
Rot. Bonds8

About phenyl 2-ethyloctanoate

phenyl 2-ethyloctanoate (PubChem CID 54211656) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is phenyl 2-ethyloctanoate.

Molecular Properties

Compound Namephenyl 2-ethyloctanoate
PubChem CID54211656
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namephenyl 2-ethyloctanoate
SMILESCCCCCCC(CC)C(=O)Oc1ccccc1
InChIInChI=1S/C16H24O2/c1-3-5-6-8-11-14(4-2)16(17)18-15-12-9-7-10-13-15/h7,9-10,12-14H,3-6,8,11H2,1-2H3
InChIKeyPWJCZFUVHMRQFY-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 11106897
(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734
(4-phenylphenyl) 2-hexyldecanoate
CID 135345498
[3-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate
CID 177246646
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
phenyl 16-butyl-9-(8-tert-butyl-8-hydroxy-9,9-dimethyldecyl)-2-(3-tert-butyl-3-hydroxy-2,2-dimethyldocosan-4-yl)-11-(10-tert-butyl-10-hydroxy-11,11-dimethyldodecyl)-20-(19-tert-butyl-19-hydroxy-20,20-dimethylhenicosyl)-16-(15-tert-butyl-15-hydroxy-16,16-dimethylheptadecyl)-6-(5-tert-butyl-5-hydroxy-6,6-dimethylheptyl)-15-(14-tert-butyl-14-hydroxy-15,15-dimethylhexadecyl)-5-(4-tert-butyl-4-hydroxy-5,5-dimethylhexyl)-19-(18-tert-butyl-18-hydroxy-19,19-dimethylicosyl)-18-(17-tert-butyl-17-hydroxy-18,18-dimethylnonadecyl)-8-(7-tert-butyl-7-hydroxy-8,8-dimethylnonyl)-17-(16-tert-butyl-16-hydroxy-17,17-dimethyloctadecyl)-7-(6-tert-butyl-6-hydroxy-7,7-dimethyloctyl)-14-(13-tert-butyl-13-hydroxy-14,14-dimethylpentadecyl)-4-(3-tert-butyl-3-hydroxy-4,4-dimethylpentyl)-13-(12-tert-butyl-12-hydroxy-13,13-dimethyltetradecyl)-12-(11-tert-butyl-11-hydroxy-12,12-dimethyltridecyl)-10-(9-tert-butyl-9-hydroxy-10,10-dimethylundecyl)-10-decyl-8-dodecyl-18-ethyl-3-heptadecyl-13-heptyl-4-hexadecyl-14-hexyl-19-methyl-11-nonyl-12-octyl-5-pentadecyl-15-pentyl-17-propyl-6-tetradecyl-7-tridecyl-9-undecylicosanoate
CID 57032757
phenyl 2-(aminomethyl)butanoate
CID 174556274
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
phenyl 3-ethylpentadecanoate
CID 70007424
(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
CID 175259440
phenyl 2-hexadecyl-3,4-dioxoicosanoate
CID 139647453
(4-hexylphenyl) 4-amino-2-ethylbutanoate
CID 134404724

Frequently Asked Questions

What is the IUPAC name of phenyl 2-ethyloctanoate?
The IUPAC name of phenyl 2-ethyloctanoate (CID 54211656) is phenyl 2-ethyloctanoate.
What is the SMILES notation for phenyl 2-ethyloctanoate?
The canonical SMILES for phenyl 2-ethyloctanoate is CCCCCCC(CC)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-ethyloctanoate?
The InChIKey is PWJCZFUVHMRQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-3-5-6-8-11-14(4-2)16(17)18-15-12-9-7-10-13-15/h7,9-10,12-14H,3-6,8,11H2,1-2H3.
What are the key properties of phenyl 2-ethyloctanoate?
phenyl 2-ethyloctanoate has a molecular weight of 248.37 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-ethyloctanoate is sourced from PubChem (CID 54211656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).