11-butoxy-11-(1-butoxy-11-oxoundec-2-enoxy)undec-9-enal

C30H54O5 — CID 162350669

IUPAC11-butoxy-11-(1-butoxy-11-oxoundec-2-enoxy)undec-9-enal
SMILESCCCCOC(C=CCCCCCCCC=O)OC(C=CCCCCCCCC=O)OCCCC
InChIInChI=1S/C30H54O5/c1-3-5-27-33-29(23-19-15-11-7-9-13-17-21-25-31)35-30(34-28-6-4-2)24-20-16-12-8-10-14-18-22-26-32/h19-20,23-26,29-30H,3-18,21-22,27-28H2,1-2H3
InChIKeyFXBZGJFBOFARJX-UHFFFAOYSA-N
MW494.76 g/mol
LogP8.26
Rot. Bonds28

About 11-butoxy-11-(1-butoxy-11-oxoundec-2-enoxy)undec-9-enal

11-butoxy-11-(1-butoxy-11-oxoundec-2-enoxy)undec-9-enal (PubChem CID 162350669) has the molecular formula C30H54O5 and a molecular weight of 494.76 g/mol. Its IUPAC name is 11-butoxy-11-(1-butoxy-11-oxoundec-2-enoxy)undec-9-enal.

Molecular Properties

Compound Name11-butoxy-11-(1-butoxy-11-oxoundec-2-enoxy)undec-9-enal
PubChem CID162350669
Molecular FormulaC30H54O5
Molecular Weight494.76 g/mol
Exact Mass494.40
IUPAC Name11-butoxy-11-(1-butoxy-11-oxoundec-2-enoxy)undec-9-enal
SMILESCCCCOC(C=CCCCCCCCC=O)OC(C=CCCCCCCCC=O)OCCCC
InChIInChI=1S/C30H54O5/c1-3-5-27-33-29(23-19-15-11-7-9-13-17-21-25-31)35-30(34-28-6-4-2)24-20-16-12-8-10-14-18-22-26-32/h19-20,23-26,29-30H,3-18,21-22,27-28H2,1-2H3
InChIKeyFXBZGJFBOFARJX-UHFFFAOYSA-N
XLogP8.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 58.26
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
14-nonoxy-14-(1-nonoxy-14-oxotetradec-2-enoxy)tetradec-12-enal
CID 162350460
13,13-dibutoxy-1-(13,13-dibutoxy-1-propoxytridec-2-enoxy)-1-propoxytridec-2-ene
CID 163287774
13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene
CID 163287819
1-butoxy-1-(1-butoxy-15,15-dipropoxypentadec-2-enoxy)-15,15-dipropoxypentadec-2-ene
CID 163287687
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-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane
CID 162350401
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
1-butoxy-1-(1-butoxy-6,6-dihexoxyhex-2-enoxy)-6,6-dihexoxyhex-2-ene
CID 162350324

Frequently Asked Questions

What is the IUPAC name of 11-butoxy-11-(1-butoxy-11-oxoundec-2-enoxy)undec-9-enal?
The IUPAC name of 11-butoxy-11-(1-butoxy-11-oxoundec-2-enoxy)undec-9-enal (CID 162350669) is 11-butoxy-11-(1-butoxy-11-oxoundec-2-enoxy)undec-9-enal.
What is the SMILES notation for 11-butoxy-11-(1-butoxy-11-oxoundec-2-enoxy)undec-9-enal?
The canonical SMILES for 11-butoxy-11-(1-butoxy-11-oxoundec-2-enoxy)undec-9-enal is CCCCOC(C=CCCCCCCCC=O)OC(C=CCCCCCCCC=O)OCCCC.
What is the InChIKey of 11-butoxy-11-(1-butoxy-11-oxoundec-2-enoxy)undec-9-enal?
The InChIKey is FXBZGJFBOFARJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O5/c1-3-5-27-33-29(23-19-15-11-7-9-13-17-21-25-31)35-30(34-28-6-4-2)24-20-16-12-8-10-14-18-22-26-32/h19-20,23-26,29-30H,3-18,21-22,27-28H2,1-2H3.
What are the key properties of 11-butoxy-11-(1-butoxy-11-oxoundec-2-enoxy)undec-9-enal?
11-butoxy-11-(1-butoxy-11-oxoundec-2-enoxy)undec-9-enal has a molecular weight of 494.76 g/mol, XLogP of 8.26, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butoxy-11-(1-butoxy-11-oxoundec-2-enoxy)undec-9-enal is sourced from PubChem (CID 162350669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).