nonyl (E)-oct-3-enoate

C17H32O2 — CID 91691438

IUPACnonyl (E)-oct-3-enoate
SMILESCCCC/C=C/CC(=O)OCCCCCCCCC
InChIInChI=1S/C17H32O2/c1-3-5-7-9-10-12-14-16-19-17(18)15-13-11-8-6-4-2/h11,13H,3-10,12,14-16H2,1-2H3/b13-11+
InChIKeyRSDRNZAHWSORFS-ACCUITESSA-N
MW268.44 g/mol
LogP5.42
Rot. Bonds13

About nonyl (E)-oct-3-enoate

nonyl (E)-oct-3-enoate (PubChem CID 91691438) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is nonyl (E)-oct-3-enoate.

Molecular Properties

Compound Namenonyl (E)-oct-3-enoate
PubChem CID91691438
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Namenonyl (E)-oct-3-enoate
SMILESCCCC/C=C/CC(=O)OCCCCCCCCC
InChIInChI=1S/C17H32O2/c1-3-5-7-9-10-12-14-16-19-17(18)15-13-11-8-6-4-2/h11,13H,3-10,12,14-16H2,1-2H3/b13-11+
InChIKeyRSDRNZAHWSORFS-ACCUITESSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.42
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

heptyl (E)-oct-3-enoate
CID 91693487
[(E)-octadec-9-enyl] (Z)-tetradec-9-enoate
CID 91750325
hentriacontyl (Z)-tetradec-9-enoate
CID 166098214
tritriacontyl (Z)-tetradec-9-enoate
CID 166098560
octadecyl (E)-hexadec-11-enoate
CID 42607326
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
dodecyl (Z)-triacont-12-enoate
CID 170849367
hexadec-7-enyl tetracosanoate
CID 170849358

Frequently Asked Questions

What is the IUPAC name of nonyl (E)-oct-3-enoate?
The IUPAC name of nonyl (E)-oct-3-enoate (CID 91691438) is nonyl (E)-oct-3-enoate.
What is the SMILES notation for nonyl (E)-oct-3-enoate?
The canonical SMILES for nonyl (E)-oct-3-enoate is CCCC/C=C/CC(=O)OCCCCCCCCC.
What is the InChIKey of nonyl (E)-oct-3-enoate?
The InChIKey is RSDRNZAHWSORFS-ACCUITESSA-N. The full InChI is InChI=1S/C17H32O2/c1-3-5-7-9-10-12-14-16-19-17(18)15-13-11-8-6-4-2/h11,13H,3-10,12,14-16H2,1-2H3/b13-11+.
What are the key properties of nonyl (E)-oct-3-enoate?
nonyl (E)-oct-3-enoate has a molecular weight of 268.44 g/mol, XLogP of 5.42, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl (E)-oct-3-enoate is sourced from PubChem (CID 91691438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).