tert-butyl 2-propylnon-7-enoate

C16H30O2 — CID 175432336

IUPACtert-butyl 2-propylnon-7-enoate
SMILESCC=CCCCCC(CCC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30O2/c1-6-8-9-10-11-13-14(12-7-2)15(17)18-16(3,4)5/h6,8,14H,7,9-13H2,1-5H3
InChIKeyRAXHTGMCJOHAFE-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.88
Rot. Bonds8

About tert-butyl 2-propylnon-7-enoate

tert-butyl 2-propylnon-7-enoate (PubChem CID 175432336) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is tert-butyl 2-propylnon-7-enoate.

Molecular Properties

Compound Nametert-butyl 2-propylnon-7-enoate
PubChem CID175432336
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Nametert-butyl 2-propylnon-7-enoate
SMILESCC=CCCCCC(CCC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30O2/c1-6-8-9-10-11-13-14(12-7-2)15(17)18-16(3,4)5/h6,8,14H,7,9-13H2,1-5H3
InChIKeyRAXHTGMCJOHAFE-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.88
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-butylnon-7-enoate
CID 175548594
tert-butyl 2-ethylnon-7-enoate
CID 141062972
tert-butyl 2-propyldecanoate
CID 141018568
tert-butyl 2-butyloctanoate
CID 141041345
[(Z)-2-ethyloct-6-enoyl] (Z)-2-propylhept-5-enoate
CID 175339992
tert-butyl 2-ethylhex-4-enoate
CID 141287366
ditert-butyl 2-methyl-5-propylhexanedioate
CID 175603524
methyl (Z)-2-propyloctadec-9-enoate
CID 174670601
2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oct-6-enoic acid
CID 175259858
2-ethylnon-7-enoic acid
CID 143730555
dimethylsilyl 2-propyldec-7-enoate
CID 151592091
tert-butyl 7-amino-2-(5-aminopentyl)heptanoate
CID 140652279

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-propylnon-7-enoate?
The IUPAC name of tert-butyl 2-propylnon-7-enoate (CID 175432336) is tert-butyl 2-propylnon-7-enoate.
What is the SMILES notation for tert-butyl 2-propylnon-7-enoate?
The canonical SMILES for tert-butyl 2-propylnon-7-enoate is CC=CCCCCC(CCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-propylnon-7-enoate?
The InChIKey is RAXHTGMCJOHAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-6-8-9-10-11-13-14(12-7-2)15(17)18-16(3,4)5/h6,8,14H,7,9-13H2,1-5H3.
What are the key properties of tert-butyl 2-propylnon-7-enoate?
tert-butyl 2-propylnon-7-enoate has a molecular weight of 254.41 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-propylnon-7-enoate is sourced from PubChem (CID 175432336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).