19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one

C73H138O — CID 123225204

IUPAC19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCCCCCCCCCC)C(=O)C(CCCCCCCCC=CCC=CCCCCC)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C73H138O/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-71(67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(74)72(68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-34,37-38,71-72H,5-20,23-24,27-32,35-36,39-70H2,1-4H3
InChIKeyGLIKXSBQIYSHOK-UHFFFAOYSA-N
MW1031.91 g/mol
LogP26.72
Rot. Bonds64

About 19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one

19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one (PubChem CID 123225204) has the molecular formula C73H138O and a molecular weight of 1031.91 g/mol. Its IUPAC name is 19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one.

Molecular Properties

Compound Name19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one
PubChem CID123225204
Molecular FormulaC73H138O
Molecular Weight1031.91 g/mol
Exact Mass1031.07
IUPAC Name19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCCCCCCCCCC)C(=O)C(CCCCCCCCC=CCC=CCCCCC)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C73H138O/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-71(67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(74)72(68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-34,37-38,71-72H,5-20,23-24,27-32,35-36,39-70H2,1-4H3
InChIKeyGLIKXSBQIYSHOK-UHFFFAOYSA-N
XLogP26.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds64
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.91
LogP ≤ 526.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
(9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid
CID 139897007
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
22,24-di(henicosyl)pentatetracontan-23-one
CID 174350862
9,11-dipentylnonadecan-10-one
CID 174915946
11,13-diheptyltricosan-12-one
CID 175328104
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
2-hexadecylicos-11-enamide
CID 173011844
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280

Frequently Asked Questions

What is the IUPAC name of 19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one?
The IUPAC name of 19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one (CID 123225204) is 19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one.
What is the SMILES notation for 19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one?
The canonical SMILES for 19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCCCCCCCCCC)C(=O)C(CCCCCCCCC=CCC=CCCCCC)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one?
The InChIKey is GLIKXSBQIYSHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H138O/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-71(67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(74)72(68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-34,37-38,71-72H,5-20,23-24,27-32,35-36,39-70H2,1-4H3.
What are the key properties of 19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one?
19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one has a molecular weight of 1031.91 g/mol, XLogP of 26.72, 64 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one is sourced from PubChem (CID 123225204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).