ethyl 6-(4-tert-butylphenoxy)hexanoate

C18H28O3 — CID 59210875

IUPACethyl 6-(4-tert-butylphenoxy)hexanoate
SMILESCCOC(=O)CCCCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H28O3/c1-5-20-17(19)9-7-6-8-14-21-16-12-10-15(11-13-16)18(2,3)4/h10-13H,5-9,14H2,1-4H3
InChIKeyPKNOSHMHVGVRHF-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.49
Rot. Bonds8

About ethyl 6-(4-tert-butylphenoxy)hexanoate

ethyl 6-(4-tert-butylphenoxy)hexanoate (PubChem CID 59210875) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is ethyl 6-(4-tert-butylphenoxy)hexanoate.

Molecular Properties

Compound Nameethyl 6-(4-tert-butylphenoxy)hexanoate
PubChem CID59210875
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Nameethyl 6-(4-tert-butylphenoxy)hexanoate
SMILESCCOC(=O)CCCCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H28O3/c1-5-20-17(19)9-7-6-8-14-21-16-12-10-15(11-13-16)18(2,3)4/h10-13H,5-9,14H2,1-4H3
InChIKeyPKNOSHMHVGVRHF-UHFFFAOYSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
CID 91715198
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
(2-amino-2-oxoethyl) 4-(4-tert-butylphenoxy)butanoate
CID 7147580
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
4-(4-tert-butylphenoxy)butanamide
CID 82041345
ethyl 3-[4-[1,1-bis[4-(2-ethoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]propanoate
CID 25126559
4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate
CID 91714991
ethyl 11-[4-[2-(dimethylamino)acetyl]phenoxy]undecanoate
CID 170896043
ethyl 6-[[6-(aminomethyl)-3-pyridinyl]oxy]hexanoate
CID 79776365

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-tert-butylphenoxy)hexanoate?
The IUPAC name of ethyl 6-(4-tert-butylphenoxy)hexanoate (CID 59210875) is ethyl 6-(4-tert-butylphenoxy)hexanoate.
What is the SMILES notation for ethyl 6-(4-tert-butylphenoxy)hexanoate?
The canonical SMILES for ethyl 6-(4-tert-butylphenoxy)hexanoate is CCOC(=O)CCCCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 6-(4-tert-butylphenoxy)hexanoate?
The InChIKey is PKNOSHMHVGVRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-5-20-17(19)9-7-6-8-14-21-16-12-10-15(11-13-16)18(2,3)4/h10-13H,5-9,14H2,1-4H3.
What are the key properties of ethyl 6-(4-tert-butylphenoxy)hexanoate?
ethyl 6-(4-tert-butylphenoxy)hexanoate has a molecular weight of 292.42 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-tert-butylphenoxy)hexanoate is sourced from PubChem (CID 59210875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).