ethyl 7-(5-tert-butyl-2-hydroxy-3-methylphenyl)heptanoate

C20H32O3 — CID 175259403

IUPACethyl 7-(5-tert-butyl-2-hydroxy-3-methylphenyl)heptanoate
SMILESCCOC(=O)CCCCCCc1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C20H32O3/c1-6-23-18(21)12-10-8-7-9-11-16-14-17(20(3,4)5)13-15(2)19(16)22/h13-14,22H,6-12H2,1-5H3
InChIKeyKJGYMMHGBOOKSC-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.05
Rot. Bonds8

About ethyl 7-(5-tert-butyl-2-hydroxy-3-methylphenyl)heptanoate

ethyl 7-(5-tert-butyl-2-hydroxy-3-methylphenyl)heptanoate (PubChem CID 175259403) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is ethyl 7-(5-tert-butyl-2-hydroxy-3-methylphenyl)heptanoate.

Molecular Properties

Compound Nameethyl 7-(5-tert-butyl-2-hydroxy-3-methylphenyl)heptanoate
PubChem CID175259403
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Nameethyl 7-(5-tert-butyl-2-hydroxy-3-methylphenyl)heptanoate
SMILESCCOC(=O)CCCCCCc1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C20H32O3/c1-6-23-18(21)12-10-8-7-9-11-16-14-17(20(3,4)5)13-15(2)19(16)22/h13-14,22H,6-12H2,1-5H3
InChIKeyKJGYMMHGBOOKSC-UHFFFAOYSA-N
XLogP5.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonyl 3-(5-tert-butyl-2-hydroxy-3-methylphenyl)propanoate
CID 151261849
4-tert-butyl-2-(5-hydroxypentyl)-6-methylphenol
CID 21199833
diethyl icosanedioate
CID 5058538
ethyl 6-[5-bromo-2-[5-bromo-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-3-yl]hexanoate
CID 171591076
2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate
CID 22766610
ethyl 17-(2-aminophenyl)heptadecanoate
CID 21163280
ethyl undecanoate
CID 12327
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775
diethyl hexanedioate
CID 160747628
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(5-tert-butyl-2-hydroxy-3-methylphenyl)heptanoate?
The IUPAC name of ethyl 7-(5-tert-butyl-2-hydroxy-3-methylphenyl)heptanoate (CID 175259403) is ethyl 7-(5-tert-butyl-2-hydroxy-3-methylphenyl)heptanoate.
What is the SMILES notation for ethyl 7-(5-tert-butyl-2-hydroxy-3-methylphenyl)heptanoate?
The canonical SMILES for ethyl 7-(5-tert-butyl-2-hydroxy-3-methylphenyl)heptanoate is CCOC(=O)CCCCCCc1cc(C(C)(C)C)cc(C)c1O.
What is the InChIKey of ethyl 7-(5-tert-butyl-2-hydroxy-3-methylphenyl)heptanoate?
The InChIKey is KJGYMMHGBOOKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-6-23-18(21)12-10-8-7-9-11-16-14-17(20(3,4)5)13-15(2)19(16)22/h13-14,22H,6-12H2,1-5H3.
What are the key properties of ethyl 7-(5-tert-butyl-2-hydroxy-3-methylphenyl)heptanoate?
ethyl 7-(5-tert-butyl-2-hydroxy-3-methylphenyl)heptanoate has a molecular weight of 320.47 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(5-tert-butyl-2-hydroxy-3-methylphenyl)heptanoate is sourced from PubChem (CID 175259403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).