ethyl 5-(4-prop-2-enoxyphenyl)pentanoate

C16H22O3 — CID 159399801

IUPACethyl 5-(4-prop-2-enoxyphenyl)pentanoate
SMILESC=CCOc1ccc(CCCCC(=O)OCC)cc1
InChIInChI=1S/C16H22O3/c1-3-13-19-15-11-9-14(10-12-15)7-5-6-8-16(17)18-4-2/h3,9-12H,1,4-8,13H2,2H3
InChIKeyLNEQFLDRVAFVRT-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.53
Rot. Bonds9

About ethyl 5-(4-prop-2-enoxyphenyl)pentanoate

ethyl 5-(4-prop-2-enoxyphenyl)pentanoate (PubChem CID 159399801) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl 5-(4-prop-2-enoxyphenyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(4-prop-2-enoxyphenyl)pentanoate
PubChem CID159399801
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nameethyl 5-(4-prop-2-enoxyphenyl)pentanoate
SMILESC=CCOc1ccc(CCCCC(=O)OCC)cc1
InChIInChI=1S/C16H22O3/c1-3-13-19-15-11-9-14(10-12-15)7-5-6-8-16(17)18-4-2/h3,9-12H,1,4-8,13H2,2H3
InChIKeyLNEQFLDRVAFVRT-UHFFFAOYSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560
ethyl 5-(4-phenoxyphenyl)pentanoate
CID 10494313
ethyl 3-(4-butylphenoxy)propanoate
CID 115492144
ethyl 13-(4-bromophenyl)tridecanoate
CID 134946562
ethyl 5-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pentanoate
CID 161119875
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate
CID 143472880
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
ethyl 5-[4-(3-methylphenoxy)phenyl]pentanoate
CID 139655795
3-(4-prop-2-enoxyphenyl)propan-1-ol
CID 54214209
ethyl 5-[4-(2-cyclopropylethyl)phenyl]pentanoate
CID 162013129
bis[4-(3-oxo-3-prop-2-enoxypropyl)phenyl] heptanedioate
CID 159802088

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-prop-2-enoxyphenyl)pentanoate?
The IUPAC name of ethyl 5-(4-prop-2-enoxyphenyl)pentanoate (CID 159399801) is ethyl 5-(4-prop-2-enoxyphenyl)pentanoate.
What is the SMILES notation for ethyl 5-(4-prop-2-enoxyphenyl)pentanoate?
The canonical SMILES for ethyl 5-(4-prop-2-enoxyphenyl)pentanoate is C=CCOc1ccc(CCCCC(=O)OCC)cc1.
What is the InChIKey of ethyl 5-(4-prop-2-enoxyphenyl)pentanoate?
The InChIKey is LNEQFLDRVAFVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-13-19-15-11-9-14(10-12-15)7-5-6-8-16(17)18-4-2/h3,9-12H,1,4-8,13H2,2H3.
What are the key properties of ethyl 5-(4-prop-2-enoxyphenyl)pentanoate?
ethyl 5-(4-prop-2-enoxyphenyl)pentanoate has a molecular weight of 262.35 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-prop-2-enoxyphenyl)pentanoate is sourced from PubChem (CID 159399801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).