nonan-5-yl octanoate

C17H34O2 — CID 175395766

IUPACnonan-5-yl octanoate
SMILESCCCCCCCC(=O)OC(CCCC)CCCC
InChIInChI=1S/C17H34O2/c1-4-7-10-11-12-15-17(18)19-16(13-8-5-2)14-9-6-3/h16H,4-15H2,1-3H3
InChIKeyIFVUWQBRXZCSMN-UHFFFAOYSA-N
MW270.46 g/mol
LogP5.64
Rot. Bonds13

About nonan-5-yl octanoate

nonan-5-yl octanoate (PubChem CID 175395766) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is nonan-5-yl octanoate.

Molecular Properties

Compound Namenonan-5-yl octanoate
PubChem CID175395766
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Namenonan-5-yl octanoate
SMILESCCCCCCCC(=O)OC(CCCC)CCCC
InChIInChI=1S/C17H34O2/c1-4-7-10-11-12-15-17(18)19-16(13-8-5-2)14-9-6-3/h16H,4-15H2,1-3H3
InChIKeyIFVUWQBRXZCSMN-UHFFFAOYSA-N
XLogP5.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
octan-4-yl octadecanoate
CID 57168711
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
dioctan-4-yl decanedioate
CID 89406892
18-hexadecanoyloxydocosanoic acid
CID 133048918
13-docosanoyloxyheptadecanoic acid
CID 133050731
20-tetradecanoyloxytetracosanoic acid
CID 133048465

Frequently Asked Questions

What is the IUPAC name of nonan-5-yl octanoate?
The IUPAC name of nonan-5-yl octanoate (CID 175395766) is nonan-5-yl octanoate.
What is the SMILES notation for nonan-5-yl octanoate?
The canonical SMILES for nonan-5-yl octanoate is CCCCCCCC(=O)OC(CCCC)CCCC.
What is the InChIKey of nonan-5-yl octanoate?
The InChIKey is IFVUWQBRXZCSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2/c1-4-7-10-11-12-15-17(18)19-16(13-8-5-2)14-9-6-3/h16H,4-15H2,1-3H3.
What are the key properties of nonan-5-yl octanoate?
nonan-5-yl octanoate has a molecular weight of 270.46 g/mol, XLogP of 5.64, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonan-5-yl octanoate is sourced from PubChem (CID 175395766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).