octadec-9-enoyl 2-octyl-18-oxooctadecanoate

C44H82O4 — CID 54445121

IUPACoctadec-9-enoyl 2-octyl-18-oxooctadecanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(=O)C(CCCCCCCC)CCCCCCCCCCCCCCCC=O
InChIInChI=1S/C44H82O4/c1-3-5-7-9-11-12-13-14-15-19-22-25-28-32-36-40-43(46)48-44(47)42(38-34-30-10-8-6-4-2)39-35-31-27-24-21-18-16-17-20-23-26-29-33-37-41-45/h14-15,41-42H,3-13,16-40H2,1-2H3
InChIKeyWQYJOZFUJAGFRU-UHFFFAOYSA-N
MW675.14 g/mol
LogP14.51
Rot. Bonds39

About octadec-9-enoyl 2-octyl-18-oxooctadecanoate

octadec-9-enoyl 2-octyl-18-oxooctadecanoate (PubChem CID 54445121) has the molecular formula C44H82O4 and a molecular weight of 675.14 g/mol. Its IUPAC name is octadec-9-enoyl 2-octyl-18-oxooctadecanoate.

Molecular Properties

Compound Nameoctadec-9-enoyl 2-octyl-18-oxooctadecanoate
PubChem CID54445121
Molecular FormulaC44H82O4
Molecular Weight675.14 g/mol
Exact Mass674.62
IUPAC Nameoctadec-9-enoyl 2-octyl-18-oxooctadecanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(=O)C(CCCCCCCC)CCCCCCCCCCCCCCCC=O
InChIInChI=1S/C44H82O4/c1-3-5-7-9-11-12-13-14-15-19-22-25-28-32-36-40-43(46)48-44(47)42(38-34-30-10-8-6-4-2)39-35-31-27-24-21-18-16-17-20-23-26-29-33-37-41-45/h14-15,41-42H,3-13,16-40H2,1-2H3
InChIKeyWQYJOZFUJAGFRU-UHFFFAOYSA-N
XLogP14.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.14
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tetradecanoyl 2-hexyldecanoate
CID 175257900
heptanoyl 2-octyldodecanoate
CID 135235632
2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
CID 173425586
2-hydroxyhexadecanoyl (Z)-octadec-9-enoate
CID 174793668
methyl 13-oxo-12-(6-oxohexyl)triacont-21-enoate
CID 54026694
nonanoyl 9-oxononanoate
CID 134607254
ethyl 13-oxo-12-(6-oxohexyl)triaconta-21,24-dienoate
CID 54563844
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate
CID 174817373
octadec-9-enoyl octadec-9-enoate;urea
CID 173452979

Frequently Asked Questions

What is the IUPAC name of octadec-9-enoyl 2-octyl-18-oxooctadecanoate?
The IUPAC name of octadec-9-enoyl 2-octyl-18-oxooctadecanoate (CID 54445121) is octadec-9-enoyl 2-octyl-18-oxooctadecanoate.
What is the SMILES notation for octadec-9-enoyl 2-octyl-18-oxooctadecanoate?
The canonical SMILES for octadec-9-enoyl 2-octyl-18-oxooctadecanoate is CCCCCCCCC=CCCCCCCCC(=O)OC(=O)C(CCCCCCCC)CCCCCCCCCCCCCCCC=O.
What is the InChIKey of octadec-9-enoyl 2-octyl-18-oxooctadecanoate?
The InChIKey is WQYJOZFUJAGFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82O4/c1-3-5-7-9-11-12-13-14-15-19-22-25-28-32-36-40-43(46)48-44(47)42(38-34-30-10-8-6-4-2)39-35-31-27-24-21-18-16-17-20-23-26-29-33-37-41-45/h14-15,41-42H,3-13,16-40H2,1-2H3.
What are the key properties of octadec-9-enoyl 2-octyl-18-oxooctadecanoate?
octadec-9-enoyl 2-octyl-18-oxooctadecanoate has a molecular weight of 675.14 g/mol, XLogP of 14.51, 39 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-9-enoyl 2-octyl-18-oxooctadecanoate is sourced from PubChem (CID 54445121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).