tert-butyl 2-ethyloct-7-enoate

C14H26O2 — CID 150797431

IUPACtert-butyl 2-ethyloct-7-enoate
SMILESC=CCCCCC(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26O2/c1-6-8-9-10-11-12(7-2)13(15)16-14(3,4)5/h6,12H,1,7-11H2,2-5H3
InChIKeyKFDGXXCQXXHDBI-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.10
Rot. Bonds7

About tert-butyl 2-ethyloct-7-enoate

tert-butyl 2-ethyloct-7-enoate (PubChem CID 150797431) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is tert-butyl 2-ethyloct-7-enoate.

Molecular Properties

Compound Nametert-butyl 2-ethyloct-7-enoate
PubChem CID150797431
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Nametert-butyl 2-ethyloct-7-enoate
SMILESC=CCCCCC(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26O2/c1-6-8-9-10-11-12(7-2)13(15)16-14(3,4)5/h6,12H,1,7-11H2,2-5H3
InChIKeyKFDGXXCQXXHDBI-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyloct-7-enoate?
The IUPAC name of tert-butyl 2-ethyloct-7-enoate (CID 150797431) is tert-butyl 2-ethyloct-7-enoate.
What is the SMILES notation for tert-butyl 2-ethyloct-7-enoate?
The canonical SMILES for tert-butyl 2-ethyloct-7-enoate is C=CCCCCC(CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethyloct-7-enoate?
The InChIKey is KFDGXXCQXXHDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-6-8-9-10-11-12(7-2)13(15)16-14(3,4)5/h6,12H,1,7-11H2,2-5H3.
What are the key properties of tert-butyl 2-ethyloct-7-enoate?
tert-butyl 2-ethyloct-7-enoate has a molecular weight of 226.36 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyloct-7-enoate is sourced from PubChem (CID 150797431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).