tert-butyl 3-[2-(6-methylheptoxy)ethoxy]propanoate

C17H34O4 — CID 170192834

IUPACtert-butyl 3-[2-(6-methylheptoxy)ethoxy]propanoate
SMILESCC(C)CCCCCOCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C17H34O4/c1-15(2)9-7-6-8-11-19-13-14-20-12-10-16(18)21-17(3,4)5/h15H,6-14H2,1-5H3
InChIKeyVGTVCFDVDGCPSQ-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.97
Rot. Bonds12

About tert-butyl 3-[2-(6-methylheptoxy)ethoxy]propanoate

tert-butyl 3-[2-(6-methylheptoxy)ethoxy]propanoate (PubChem CID 170192834) has the molecular formula C17H34O4 and a molecular weight of 302.46 g/mol. Its IUPAC name is tert-butyl 3-[2-(6-methylheptoxy)ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(6-methylheptoxy)ethoxy]propanoate
PubChem CID170192834
Molecular FormulaC17H34O4
Molecular Weight302.46 g/mol
Exact Mass302.25
IUPAC Nametert-butyl 3-[2-(6-methylheptoxy)ethoxy]propanoate
SMILESCC(C)CCCCCOCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C17H34O4/c1-15(2)9-7-6-8-11-19-13-14-20-12-10-16(18)21-17(3,4)5/h15H,6-14H2,1-5H3
InChIKeyVGTVCFDVDGCPSQ-UHFFFAOYSA-N
XLogP3.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[3-(6-methylheptoxy)propoxy]acetate
CID 167404760
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170917699
tert-butyl 3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 18374585
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162642491
tert-butyl 3-(6-bromohexoxy)propanoate
CID 165436316
3-(8-methylnonoxy)propanoic acid
CID 21270829
tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate
CID 87242524
tert-butyl 4-methylpentanoate
CID 14724205
6-methyl-1-[2-(6-methylheptoxy)ethoxy]heptane
CID 150695983
tert-butyl 3-(7-methyloctylamino)propanoate
CID 114004290
tert-butyl 3-(3-methoxypropoxy)propanoate
CID 116659194
4-methyl-1-(6-methylheptoxy)pentan-3-one
CID 118441422

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(6-methylheptoxy)ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-(6-methylheptoxy)ethoxy]propanoate (CID 170192834) is tert-butyl 3-[2-(6-methylheptoxy)ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-(6-methylheptoxy)ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-(6-methylheptoxy)ethoxy]propanoate is CC(C)CCCCCOCCOCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-(6-methylheptoxy)ethoxy]propanoate?
The InChIKey is VGTVCFDVDGCPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4/c1-15(2)9-7-6-8-11-19-13-14-20-12-10-16(18)21-17(3,4)5/h15H,6-14H2,1-5H3.
What are the key properties of tert-butyl 3-[2-(6-methylheptoxy)ethoxy]propanoate?
tert-butyl 3-[2-(6-methylheptoxy)ethoxy]propanoate has a molecular weight of 302.46 g/mol, XLogP of 3.97, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(6-methylheptoxy)ethoxy]propanoate is sourced from PubChem (CID 170192834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).