undecan-5-yl hexanoate

C17H34O2 — CID 89466850

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

About undecan-5-yl hexanoate

undecan-5-yl hexanoate (PubChem CID 89466850) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is undecan-5-yl hexanoate.

Molecular Properties

Compound Nameundecan-5-yl hexanoate
PubChem CID89466850
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Nameundecan-5-yl hexanoate
SMILESCCCCCCC(CCCC)OC(=O)CCCCC
InChIInChI=1S/C17H34O2/c1-4-7-10-12-14-16(13-9-6-3)19-17(18)15-11-8-5-2/h16H,4-15H2,1-3H3
InChIKeyAYAWYDDRCTWYSM-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

dodecan-5-yl nonanoate
CID 86190865
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
nonan-5-yl octanoate
CID 175395766
heptadecan-9-yl hexanoate
CID 163299458
octan-4-yl octadecanoate
CID 57168711
13-docosanoyloxyheptadecanoic acid
CID 133050731
20-tetradecanoyloxytetracosanoic acid
CID 133048465
18-hexadecanoyloxydocosanoic acid
CID 133048918
7-decanoyloxyundecanoic acid
CID 138196839

Frequently Asked Questions

What is the IUPAC name of undecan-5-yl hexanoate?
The IUPAC name of undecan-5-yl hexanoate (CID 89466850) is undecan-5-yl hexanoate.
What is the SMILES notation for undecan-5-yl hexanoate?
The canonical SMILES for undecan-5-yl hexanoate is CCCCCCC(CCCC)OC(=O)CCCCC.
What is the InChIKey of undecan-5-yl hexanoate?
The InChIKey is AYAWYDDRCTWYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2/c1-4-7-10-12-14-16(13-9-6-3)19-17(18)15-11-8-5-2/h16H,4-15H2,1-3H3.
What are the key properties of undecan-5-yl hexanoate?
undecan-5-yl hexanoate 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 undecan-5-yl hexanoate is sourced from PubChem (CID 89466850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).