henicosan-11-yl 7-oxooctadecanoate

C39H76O3 — CID 171774127

IUPAChenicosan-11-yl 7-oxooctadecanoate
SMILESCCCCCCCCCCCC(=O)CCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C39H76O3/c1-4-7-10-13-16-19-20-23-27-32-37(40)33-28-26-31-36-39(41)42-38(34-29-24-21-17-14-11-8-5-2)35-30-25-22-18-15-12-9-6-3/h38H,4-36H2,1-3H3
InChIKeyVIERFRFMNLIBGS-UHFFFAOYSA-N
MW593.03 g/mol
LogP13.40
Rot. Bonds35

About henicosan-11-yl 7-oxooctadecanoate

henicosan-11-yl 7-oxooctadecanoate (PubChem CID 171774127) has the molecular formula C39H76O3 and a molecular weight of 593.03 g/mol. Its IUPAC name is henicosan-11-yl 7-oxooctadecanoate.

Molecular Properties

Compound Namehenicosan-11-yl 7-oxooctadecanoate
PubChem CID171774127
Molecular FormulaC39H76O3
Molecular Weight593.03 g/mol
Exact Mass592.58
IUPAC Namehenicosan-11-yl 7-oxooctadecanoate
SMILESCCCCCCCCCCCC(=O)CCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C39H76O3/c1-4-7-10-13-16-19-20-23-27-32-37(40)33-28-26-31-36-39(41)42-38(34-29-24-21-17-14-11-8-5-2)35-30-25-22-18-15-12-9-6-3/h38H,4-36H2,1-3H3
InChIKeyVIERFRFMNLIBGS-UHFFFAOYSA-N
XLogP13.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.03
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diheptadecan-9-yl 8-oxopentadecanedioate
CID 168798841
henicosan-11-yl 9-oxooctadecanoate
CID 170650514
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-10-yl decanoate
CID 152733830
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
pentacosan-13-yl 8-bromooctanoate
CID 166534188
nonadecan-10-yl 8-bromooctanoate
CID 176548771
nonan-5-yl octanoate
CID 175395766

Frequently Asked Questions

What is the IUPAC name of henicosan-11-yl 7-oxooctadecanoate?
The IUPAC name of henicosan-11-yl 7-oxooctadecanoate (CID 171774127) is henicosan-11-yl 7-oxooctadecanoate.
What is the SMILES notation for henicosan-11-yl 7-oxooctadecanoate?
The canonical SMILES for henicosan-11-yl 7-oxooctadecanoate is CCCCCCCCCCCC(=O)CCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCCCC.
What is the InChIKey of henicosan-11-yl 7-oxooctadecanoate?
The InChIKey is VIERFRFMNLIBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76O3/c1-4-7-10-13-16-19-20-23-27-32-37(40)33-28-26-31-36-39(41)42-38(34-29-24-21-17-14-11-8-5-2)35-30-25-22-18-15-12-9-6-3/h38H,4-36H2,1-3H3.
What are the key properties of henicosan-11-yl 7-oxooctadecanoate?
henicosan-11-yl 7-oxooctadecanoate has a molecular weight of 593.03 g/mol, XLogP of 13.40, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for henicosan-11-yl 7-oxooctadecanoate is sourced from PubChem (CID 171774127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).