tert-butyl 2-[7-(4-methylphenyl)hept-6-enoxy]acetate

C20H30O3 — CID 139655818

IUPACtert-butyl 2-[7-(4-methylphenyl)hept-6-enoxy]acetate
SMILESCc1ccc(C=CCCCCCOCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H30O3/c1-17-11-13-18(14-12-17)10-8-6-5-7-9-15-22-16-19(21)23-20(2,3)4/h8,10-14H,5-7,9,15-16H2,1-4H3
InChIKeyOZOJGHCDNLCFJL-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.93
Rot. Bonds9

About tert-butyl 2-[7-(4-methylphenyl)hept-6-enoxy]acetate

tert-butyl 2-[7-(4-methylphenyl)hept-6-enoxy]acetate (PubChem CID 139655818) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is tert-butyl 2-[7-(4-methylphenyl)hept-6-enoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[7-(4-methylphenyl)hept-6-enoxy]acetate
PubChem CID139655818
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Nametert-butyl 2-[7-(4-methylphenyl)hept-6-enoxy]acetate
SMILESCc1ccc(C=CCCCCCOCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H30O3/c1-17-11-13-18(14-12-17)10-8-6-5-7-9-15-22-16-19(21)23-20(2,3)4/h8,10-14H,5-7,9,15-16H2,1-4H3
InChIKeyOZOJGHCDNLCFJL-UHFFFAOYSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.93
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-(4-methylphenyl)hept-6-enoxy]acetate?
The IUPAC name of tert-butyl 2-[7-(4-methylphenyl)hept-6-enoxy]acetate (CID 139655818) is tert-butyl 2-[7-(4-methylphenyl)hept-6-enoxy]acetate.
What is the SMILES notation for tert-butyl 2-[7-(4-methylphenyl)hept-6-enoxy]acetate?
The canonical SMILES for tert-butyl 2-[7-(4-methylphenyl)hept-6-enoxy]acetate is Cc1ccc(C=CCCCCCOCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[7-(4-methylphenyl)hept-6-enoxy]acetate?
The InChIKey is OZOJGHCDNLCFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-17-11-13-18(14-12-17)10-8-6-5-7-9-15-22-16-19(21)23-20(2,3)4/h8,10-14H,5-7,9,15-16H2,1-4H3.
What are the key properties of tert-butyl 2-[7-(4-methylphenyl)hept-6-enoxy]acetate?
tert-butyl 2-[7-(4-methylphenyl)hept-6-enoxy]acetate has a molecular weight of 318.46 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-(4-methylphenyl)hept-6-enoxy]acetate is sourced from PubChem (CID 139655818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).