14-nonoxy-14-(1-nonoxy-14-oxotetradec-2-enoxy)tetradec-12-enal

C46H86O5 — CID 162350460

IUPAC14-nonoxy-14-(1-nonoxy-14-oxotetradec-2-enoxy)tetradec-12-enal
SMILESCCCCCCCCCOC(C=CCCCCCCCCCCC=O)OC(C=CCCCCCCCCCCC=O)OCCCCCCCCC
InChIInChI=1S/C46H86O5/c1-3-5-7-9-25-31-37-43-49-45(39-33-27-21-17-13-11-15-19-23-29-35-41-47)51-46(50-44-38-32-26-10-8-6-4-2)40-34-28-22-18-14-12-16-20-24-30-36-42-48/h33-34,39-42,45-46H,3-32,35-38,43-44H2,1-2H3
InChIKeyLHGRIYVANLHSLB-UHFFFAOYSA-N
MW719.19 g/mol
LogP14.50
Rot. Bonds44

About 14-nonoxy-14-(1-nonoxy-14-oxotetradec-2-enoxy)tetradec-12-enal

14-nonoxy-14-(1-nonoxy-14-oxotetradec-2-enoxy)tetradec-12-enal (PubChem CID 162350460) has the molecular formula C46H86O5 and a molecular weight of 719.19 g/mol. Its IUPAC name is 14-nonoxy-14-(1-nonoxy-14-oxotetradec-2-enoxy)tetradec-12-enal.

Molecular Properties

Compound Name14-nonoxy-14-(1-nonoxy-14-oxotetradec-2-enoxy)tetradec-12-enal
PubChem CID162350460
Molecular FormulaC46H86O5
Molecular Weight719.19 g/mol
Exact Mass718.65
IUPAC Name14-nonoxy-14-(1-nonoxy-14-oxotetradec-2-enoxy)tetradec-12-enal
SMILESCCCCCCCCCOC(C=CCCCCCCCCCCC=O)OC(C=CCCCCCCCCCCC=O)OCCCCCCCCC
InChIInChI=1S/C46H86O5/c1-3-5-7-9-25-31-37-43-49-45(39-33-27-21-17-13-11-15-19-23-29-35-41-47)51-46(50-44-38-32-26-10-8-6-4-2)40-34-28-22-18-14-12-16-20-24-30-36-42-48/h33-34,39-42,45-46H,3-32,35-38,43-44H2,1-2H3
InChIKeyLHGRIYVANLHSLB-UHFFFAOYSA-N
XLogP14.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.19
LogP ≤ 514.50
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

15-nonoxy-15-(1-nonoxy-15-oxopentadec-2-enoxy)pentadec-13-enal
CID 162350267
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-(13,13-diheptoxy-1-pentoxytridec-2-enoxy)-13,13-diheptoxy-1-pentoxytridec-2-ene
CID 163287822
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
13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene
CID 163287819
1-(13,13-dimethoxy-1-pentoxytridec-2-enoxy)-13,13-dimethoxy-1-pentoxytridec-2-ene
CID 163287735
1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene
CID 163287978
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 14-nonoxy-14-(1-nonoxy-14-oxotetradec-2-enoxy)tetradec-12-enal?
The IUPAC name of 14-nonoxy-14-(1-nonoxy-14-oxotetradec-2-enoxy)tetradec-12-enal (CID 162350460) is 14-nonoxy-14-(1-nonoxy-14-oxotetradec-2-enoxy)tetradec-12-enal.
What is the SMILES notation for 14-nonoxy-14-(1-nonoxy-14-oxotetradec-2-enoxy)tetradec-12-enal?
The canonical SMILES for 14-nonoxy-14-(1-nonoxy-14-oxotetradec-2-enoxy)tetradec-12-enal is CCCCCCCCCOC(C=CCCCCCCCCCCC=O)OC(C=CCCCCCCCCCCC=O)OCCCCCCCCC.
What is the InChIKey of 14-nonoxy-14-(1-nonoxy-14-oxotetradec-2-enoxy)tetradec-12-enal?
The InChIKey is LHGRIYVANLHSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H86O5/c1-3-5-7-9-25-31-37-43-49-45(39-33-27-21-17-13-11-15-19-23-29-35-41-47)51-46(50-44-38-32-26-10-8-6-4-2)40-34-28-22-18-14-12-16-20-24-30-36-42-48/h33-34,39-42,45-46H,3-32,35-38,43-44H2,1-2H3.
What are the key properties of 14-nonoxy-14-(1-nonoxy-14-oxotetradec-2-enoxy)tetradec-12-enal?
14-nonoxy-14-(1-nonoxy-14-oxotetradec-2-enoxy)tetradec-12-enal has a molecular weight of 719.19 g/mol, XLogP of 14.50, 44 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-nonoxy-14-(1-nonoxy-14-oxotetradec-2-enoxy)tetradec-12-enal is sourced from PubChem (CID 162350460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).