tert-butyl 2-butylnon-7-enoate

C17H32O2 — CID 175548594

IUPACtert-butyl 2-butylnon-7-enoate
SMILESCC=CCCCCC(CCCC)C(=O)OC(C)(C)C
InChIInChI=1S/C17H32O2/c1-6-8-10-11-12-14-15(13-9-7-2)16(18)19-17(3,4)5/h6,8,15H,7,9-14H2,1-5H3
InChIKeyXUSQCOHZDJPOQF-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.27
Rot. Bonds9

About tert-butyl 2-butylnon-7-enoate

tert-butyl 2-butylnon-7-enoate (PubChem CID 175548594) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is tert-butyl 2-butylnon-7-enoate.

Molecular Properties

Compound Nametert-butyl 2-butylnon-7-enoate
PubChem CID175548594
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Nametert-butyl 2-butylnon-7-enoate
SMILESCC=CCCCCC(CCCC)C(=O)OC(C)(C)C
InChIInChI=1S/C17H32O2/c1-6-8-10-11-12-14-15(13-9-7-2)16(18)19-17(3,4)5/h6,8,15H,7,9-14H2,1-5H3
InChIKeyXUSQCOHZDJPOQF-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.27
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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Related Compounds

tert-butyl 2-propylnon-7-enoate
CID 175432336
tert-butyl 2-ethylnon-7-enoate
CID 141062972
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl 2-propyldecanoate
CID 141018568
tert-butyl 2-ethylhex-4-enoate
CID 141287366
tert-butyl 2-ethylnonanoate;ethane
CID 175268802
2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
CID 173425586
2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oct-6-enoic acid
CID 175259858
2-ethylnon-7-enoic acid
CID 143730555
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
CID 15500493

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-butylnon-7-enoate?
The IUPAC name of tert-butyl 2-butylnon-7-enoate (CID 175548594) is tert-butyl 2-butylnon-7-enoate.
What is the SMILES notation for tert-butyl 2-butylnon-7-enoate?
The canonical SMILES for tert-butyl 2-butylnon-7-enoate is CC=CCCCCC(CCCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-butylnon-7-enoate?
The InChIKey is XUSQCOHZDJPOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-6-8-10-11-12-14-15(13-9-7-2)16(18)19-17(3,4)5/h6,8,15H,7,9-14H2,1-5H3.
What are the key properties of tert-butyl 2-butylnon-7-enoate?
tert-butyl 2-butylnon-7-enoate has a molecular weight of 268.44 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-butylnon-7-enoate is sourced from PubChem (CID 175548594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).