propyl 4-hexadeca-1,4,7,10,13-pentaenyl-5-oxohexacosa-8,11,14,17,20,23-hexaenoate

C45H66O3 — CID 57019238

IUPACpropyl 4-hexadeca-1,4,7,10,13-pentaenyl-5-oxohexacosa-8,11,14,17,20,23-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)C(C=CCC=CCC=CCC=CCC=CCC)CCC(=O)OCCC
InChIInChI=1S/C45H66O3/c1-4-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-44(46)43(40-41-45(47)48-42-6-3)38-36-34-32-30-28-26-20-18-16-14-12-10-8-5-2/h7-10,13-16,19-21,23-24,26-27,29-30,32-33,35-36,38,43H,4-6,11-12,17-18,22,25,28,31,34,37,39-42H2,1-3H3
InChIKeyHDYRIYCTWHAHJP-UHFFFAOYSA-N
MW655.02 g/mol
LogP13.13
Rot. Bonds30

About propyl 4-hexadeca-1,4,7,10,13-pentaenyl-5-oxohexacosa-8,11,14,17,20,23-hexaenoate

propyl 4-hexadeca-1,4,7,10,13-pentaenyl-5-oxohexacosa-8,11,14,17,20,23-hexaenoate (PubChem CID 57019238) has the molecular formula C45H66O3 and a molecular weight of 655.02 g/mol. Its IUPAC name is propyl 4-hexadeca-1,4,7,10,13-pentaenyl-5-oxohexacosa-8,11,14,17,20,23-hexaenoate.

Molecular Properties

Compound Namepropyl 4-hexadeca-1,4,7,10,13-pentaenyl-5-oxohexacosa-8,11,14,17,20,23-hexaenoate
PubChem CID57019238
Molecular FormulaC45H66O3
Molecular Weight655.02 g/mol
Exact Mass654.50
IUPAC Namepropyl 4-hexadeca-1,4,7,10,13-pentaenyl-5-oxohexacosa-8,11,14,17,20,23-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)C(C=CCC=CCC=CCC=CCC=CCC)CCC(=O)OCCC
InChIInChI=1S/C45H66O3/c1-4-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-44(46)43(40-41-45(47)48-42-6-3)38-36-34-32-30-28-26-20-18-16-14-12-10-8-5-2/h7-10,13-16,19-21,23-24,26-27,29-30,32-33,35-36,38,43H,4-6,11-12,17-18,22,25,28,31,34,37,39-42H2,1-3H3
InChIKeyHDYRIYCTWHAHJP-UHFFFAOYSA-N
XLogP13.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.02
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 4-hexadeca-1,4,7,10,13-pentaenyl-5-oxohexacosa-8,11,14,17,20,23-hexaenoate?
The IUPAC name of propyl 4-hexadeca-1,4,7,10,13-pentaenyl-5-oxohexacosa-8,11,14,17,20,23-hexaenoate (CID 57019238) is propyl 4-hexadeca-1,4,7,10,13-pentaenyl-5-oxohexacosa-8,11,14,17,20,23-hexaenoate.
What is the SMILES notation for propyl 4-hexadeca-1,4,7,10,13-pentaenyl-5-oxohexacosa-8,11,14,17,20,23-hexaenoate?
The canonical SMILES for propyl 4-hexadeca-1,4,7,10,13-pentaenyl-5-oxohexacosa-8,11,14,17,20,23-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)C(C=CCC=CCC=CCC=CCC=CCC)CCC(=O)OCCC.
What is the InChIKey of propyl 4-hexadeca-1,4,7,10,13-pentaenyl-5-oxohexacosa-8,11,14,17,20,23-hexaenoate?
The InChIKey is HDYRIYCTWHAHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66O3/c1-4-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-44(46)43(40-41-45(47)48-42-6-3)38-36-34-32-30-28-26-20-18-16-14-12-10-8-5-2/h7-10,13-16,19-21,23-24,26-27,29-30,32-33,35-36,38,43H,4-6,11-12,17-18,22,25,28,31,34,37,39-42H2,1-3H3.
What are the key properties of propyl 4-hexadeca-1,4,7,10,13-pentaenyl-5-oxohexacosa-8,11,14,17,20,23-hexaenoate?
propyl 4-hexadeca-1,4,7,10,13-pentaenyl-5-oxohexacosa-8,11,14,17,20,23-hexaenoate has a molecular weight of 655.02 g/mol, XLogP of 13.13, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-hexadeca-1,4,7,10,13-pentaenyl-5-oxohexacosa-8,11,14,17,20,23-hexaenoate is sourced from PubChem (CID 57019238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).