15-nonoxy-15-(1-nonoxy-15-oxopentadec-2-enoxy)pentadec-13-enal

C48H90O5 — CID 162350267

IUPAC15-nonoxy-15-(1-nonoxy-15-oxopentadec-2-enoxy)pentadec-13-enal
SMILESCCCCCCCCCOC(C=CCCCCCCCCCCCC=O)OC(C=CCCCCCCCCCCCC=O)OCCCCCCCCC
InChIInChI=1S/C48H90O5/c1-3-5-7-9-27-33-39-45-51-47(41-35-29-23-19-15-11-13-17-21-25-31-37-43-49)53-48(52-46-40-34-28-10-8-6-4-2)42-36-30-24-20-16-12-14-18-22-26-32-38-44-50/h35-36,41-44,47-48H,3-34,37-40,45-46H2,1-2H3
InChIKeyXKXSNPPGOCYBRY-UHFFFAOYSA-N
MW747.24 g/mol
LogP15.28
Rot. Bonds46

About 15-nonoxy-15-(1-nonoxy-15-oxopentadec-2-enoxy)pentadec-13-enal

15-nonoxy-15-(1-nonoxy-15-oxopentadec-2-enoxy)pentadec-13-enal (PubChem CID 162350267) has the molecular formula C48H90O5 and a molecular weight of 747.24 g/mol. Its IUPAC name is 15-nonoxy-15-(1-nonoxy-15-oxopentadec-2-enoxy)pentadec-13-enal.

Molecular Properties

Compound Name15-nonoxy-15-(1-nonoxy-15-oxopentadec-2-enoxy)pentadec-13-enal
PubChem CID162350267
Molecular FormulaC48H90O5
Molecular Weight747.24 g/mol
Exact Mass746.68
IUPAC Name15-nonoxy-15-(1-nonoxy-15-oxopentadec-2-enoxy)pentadec-13-enal
SMILESCCCCCCCCCOC(C=CCCCCCCCCCCCC=O)OC(C=CCCCCCCCCCCCC=O)OCCCCCCCCC
InChIInChI=1S/C48H90O5/c1-3-5-7-9-27-33-39-45-51-47(41-35-29-23-19-15-11-13-17-21-25-31-37-43-49)53-48(52-46-40-34-28-10-8-6-4-2)42-36-30-24-20-16-12-14-18-22-26-32-38-44-50/h35-36,41-44,47-48H,3-34,37-40,45-46H2,1-2H3
InChIKeyXKXSNPPGOCYBRY-UHFFFAOYSA-N
XLogP15.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds46
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.24
LogP ≤ 515.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

14-nonoxy-14-(1-nonoxy-14-oxotetradec-2-enoxy)tetradec-12-enal
CID 162350460
11-butoxy-11-(1-butoxy-11-oxoundec-2-enoxy)undec-9-enal
CID 162350669
1-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane
CID 162350401
1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene
CID 163287830
1-(15,15-dihexoxy-1-pentoxypentadec-2-enoxy)-15,15-dihexoxy-1-pentoxypentadec-2-ene
CID 163287619
1-hexoxy-1-[1-hexoxy-15,15-di(nonoxy)pentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-ene
CID 163287991
1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene
CID 163287987
1-(13,13-diheptoxy-1-pentoxytridec-2-enoxy)-13,13-diheptoxy-1-pentoxytridec-2-ene
CID 163287822
13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene
CID 163287819
1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene
CID 163287978
1-(13,13-dimethoxy-1-pentoxytridec-2-enoxy)-13,13-dimethoxy-1-pentoxytridec-2-ene
CID 163287735
1-(6,6-dihexoxy-1-pentoxyhex-2-enoxy)-6,6-dihexoxy-1-pentoxyhex-2-ene
CID 162350663

Frequently Asked Questions

What is the IUPAC name of 15-nonoxy-15-(1-nonoxy-15-oxopentadec-2-enoxy)pentadec-13-enal?
The IUPAC name of 15-nonoxy-15-(1-nonoxy-15-oxopentadec-2-enoxy)pentadec-13-enal (CID 162350267) is 15-nonoxy-15-(1-nonoxy-15-oxopentadec-2-enoxy)pentadec-13-enal.
What is the SMILES notation for 15-nonoxy-15-(1-nonoxy-15-oxopentadec-2-enoxy)pentadec-13-enal?
The canonical SMILES for 15-nonoxy-15-(1-nonoxy-15-oxopentadec-2-enoxy)pentadec-13-enal is CCCCCCCCCOC(C=CCCCCCCCCCCCC=O)OC(C=CCCCCCCCCCCCC=O)OCCCCCCCCC.
What is the InChIKey of 15-nonoxy-15-(1-nonoxy-15-oxopentadec-2-enoxy)pentadec-13-enal?
The InChIKey is XKXSNPPGOCYBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H90O5/c1-3-5-7-9-27-33-39-45-51-47(41-35-29-23-19-15-11-13-17-21-25-31-37-43-49)53-48(52-46-40-34-28-10-8-6-4-2)42-36-30-24-20-16-12-14-18-22-26-32-38-44-50/h35-36,41-44,47-48H,3-34,37-40,45-46H2,1-2H3.
What are the key properties of 15-nonoxy-15-(1-nonoxy-15-oxopentadec-2-enoxy)pentadec-13-enal?
15-nonoxy-15-(1-nonoxy-15-oxopentadec-2-enoxy)pentadec-13-enal has a molecular weight of 747.24 g/mol, XLogP of 15.28, 46 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-nonoxy-15-(1-nonoxy-15-oxopentadec-2-enoxy)pentadec-13-enal is sourced from PubChem (CID 162350267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).