undecan-6-yl octadecanoate

C29H58O2 — CID 164901581

IUPACundecan-6-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCC
InChIInChI=1S/C29H58O2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-24-27-29(30)31-28(25-22-8-5-2)26-23-9-6-3/h28H,4-27H2,1-3H3
InChIKeyIJGAGJSTRALAQJ-UHFFFAOYSA-N
MW438.78 g/mol
LogP10.32
Rot. Bonds25

About undecan-6-yl octadecanoate

undecan-6-yl octadecanoate (PubChem CID 164901581) has the molecular formula C29H58O2 and a molecular weight of 438.78 g/mol. Its IUPAC name is undecan-6-yl octadecanoate.

Molecular Properties

Compound Nameundecan-6-yl octadecanoate
PubChem CID164901581
Molecular FormulaC29H58O2
Molecular Weight438.78 g/mol
Exact Mass438.44
IUPAC Nameundecan-6-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCC
InChIInChI=1S/C29H58O2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-24-27-29(30)31-28(25-22-8-5-2)26-23-9-6-3/h28H,4-27H2,1-3H3
InChIKeyIJGAGJSTRALAQJ-UHFFFAOYSA-N
XLogP10.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.78
LogP ≤ 510.32
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

icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
nonan-5-yl octanoate
CID 175395766
henicosan-11-yl 9-oxooctadecanoate
CID 170650514
diheptadecan-9-yl 8-oxopentadecanedioate
CID 168798841
henicosan-11-yl 7-oxooctadecanoate
CID 171774127
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688

Frequently Asked Questions

What is the IUPAC name of undecan-6-yl octadecanoate?
The IUPAC name of undecan-6-yl octadecanoate (CID 164901581) is undecan-6-yl octadecanoate.
What is the SMILES notation for undecan-6-yl octadecanoate?
The canonical SMILES for undecan-6-yl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCC.
What is the InChIKey of undecan-6-yl octadecanoate?
The InChIKey is IJGAGJSTRALAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-24-27-29(30)31-28(25-22-8-5-2)26-23-9-6-3/h28H,4-27H2,1-3H3.
What are the key properties of undecan-6-yl octadecanoate?
undecan-6-yl octadecanoate has a molecular weight of 438.78 g/mol, XLogP of 10.32, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-6-yl octadecanoate is sourced from PubChem (CID 164901581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).