12-(12-oxo-1-propoxydodec-2-enoxy)-12-propoxydodec-10-enal

C30H54O5 — CID 162350278

IUPAC12-(12-oxo-1-propoxydodec-2-enoxy)-12-propoxydodec-10-enal
SMILESCCCOC(C=CCCCCCCCCC=O)OC(C=CCCCCCCCCC=O)OCCC
InChIInChI=1S/C30H54O5/c1-3-27-33-29(23-19-15-11-7-5-9-13-17-21-25-31)35-30(34-28-4-2)24-20-16-12-8-6-10-14-18-22-26-32/h19-20,23-26,29-30H,3-18,21-22,27-28H2,1-2H3
InChIKeyUOHUQVLASDJYHQ-UHFFFAOYSA-N
MW494.76 g/mol
LogP8.26
Rot. Bonds28

About 12-(12-oxo-1-propoxydodec-2-enoxy)-12-propoxydodec-10-enal

12-(12-oxo-1-propoxydodec-2-enoxy)-12-propoxydodec-10-enal (PubChem CID 162350278) has the molecular formula C30H54O5 and a molecular weight of 494.76 g/mol. Its IUPAC name is 12-(12-oxo-1-propoxydodec-2-enoxy)-12-propoxydodec-10-enal.

Molecular Properties

Compound Name12-(12-oxo-1-propoxydodec-2-enoxy)-12-propoxydodec-10-enal
PubChem CID162350278
Molecular FormulaC30H54O5
Molecular Weight494.76 g/mol
Exact Mass494.40
IUPAC Name12-(12-oxo-1-propoxydodec-2-enoxy)-12-propoxydodec-10-enal
SMILESCCCOC(C=CCCCCCCCCC=O)OC(C=CCCCCCCCCC=O)OCCC
InChIInChI=1S/C30H54O5/c1-3-27-33-29(23-19-15-11-7-5-9-13-17-21-25-31)35-30(34-28-4-2)24-20-16-12-8-6-10-14-18-22-26-32/h19-20,23-26,29-30H,3-18,21-22,27-28H2,1-2H3
InChIKeyUOHUQVLASDJYHQ-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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Frequently Asked Questions

What is the IUPAC name of 12-(12-oxo-1-propoxydodec-2-enoxy)-12-propoxydodec-10-enal?
The IUPAC name of 12-(12-oxo-1-propoxydodec-2-enoxy)-12-propoxydodec-10-enal (CID 162350278) is 12-(12-oxo-1-propoxydodec-2-enoxy)-12-propoxydodec-10-enal.
What is the SMILES notation for 12-(12-oxo-1-propoxydodec-2-enoxy)-12-propoxydodec-10-enal?
The canonical SMILES for 12-(12-oxo-1-propoxydodec-2-enoxy)-12-propoxydodec-10-enal is CCCOC(C=CCCCCCCCCC=O)OC(C=CCCCCCCCCC=O)OCCC.
What is the InChIKey of 12-(12-oxo-1-propoxydodec-2-enoxy)-12-propoxydodec-10-enal?
The InChIKey is UOHUQVLASDJYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O5/c1-3-27-33-29(23-19-15-11-7-5-9-13-17-21-25-31)35-30(34-28-4-2)24-20-16-12-8-6-10-14-18-22-26-32/h19-20,23-26,29-30H,3-18,21-22,27-28H2,1-2H3.
What are the key properties of 12-(12-oxo-1-propoxydodec-2-enoxy)-12-propoxydodec-10-enal?
12-(12-oxo-1-propoxydodec-2-enoxy)-12-propoxydodec-10-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 12-(12-oxo-1-propoxydodec-2-enoxy)-12-propoxydodec-10-enal is sourced from PubChem (CID 162350278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).