7-methoxy-7-(1-methoxy-7-oxohept-2-enoxy)hept-5-enal

C16H26O5 — CID 162350354

IUPAC7-methoxy-7-(1-methoxy-7-oxohept-2-enoxy)hept-5-enal
SMILESCOC(C=CCCCC=O)OC(C=CCCCC=O)OC
InChIInChI=1S/C16H26O5/c1-19-15(11-7-3-5-9-13-17)21-16(20-2)12-8-4-6-10-14-18/h7-8,11-16H,3-6,9-10H2,1-2H3
InChIKeyLKRDTICIKAGBKX-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.80
Rot. Bonds14

About 7-methoxy-7-(1-methoxy-7-oxohept-2-enoxy)hept-5-enal

7-methoxy-7-(1-methoxy-7-oxohept-2-enoxy)hept-5-enal (PubChem CID 162350354) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 7-methoxy-7-(1-methoxy-7-oxohept-2-enoxy)hept-5-enal.

Molecular Properties

Compound Name7-methoxy-7-(1-methoxy-7-oxohept-2-enoxy)hept-5-enal
PubChem CID162350354
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name7-methoxy-7-(1-methoxy-7-oxohept-2-enoxy)hept-5-enal
SMILESCOC(C=CCCCC=O)OC(C=CCCCC=O)OC
InChIInChI=1S/C16H26O5/c1-19-15(11-7-3-5-9-13-17)21-16(20-2)12-8-4-6-10-14-18/h7-8,11-16H,3-6,9-10H2,1-2H3
InChIKeyLKRDTICIKAGBKX-UHFFFAOYSA-N
XLogP2.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.80
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 7-methoxy-7-(1-methoxy-7-oxohept-2-enoxy)hept-5-enal?
The IUPAC name of 7-methoxy-7-(1-methoxy-7-oxohept-2-enoxy)hept-5-enal (CID 162350354) is 7-methoxy-7-(1-methoxy-7-oxohept-2-enoxy)hept-5-enal.
What is the SMILES notation for 7-methoxy-7-(1-methoxy-7-oxohept-2-enoxy)hept-5-enal?
The canonical SMILES for 7-methoxy-7-(1-methoxy-7-oxohept-2-enoxy)hept-5-enal is COC(C=CCCCC=O)OC(C=CCCCC=O)OC.
What is the InChIKey of 7-methoxy-7-(1-methoxy-7-oxohept-2-enoxy)hept-5-enal?
The InChIKey is LKRDTICIKAGBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-19-15(11-7-3-5-9-13-17)21-16(20-2)12-8-4-6-10-14-18/h7-8,11-16H,3-6,9-10H2,1-2H3.
What are the key properties of 7-methoxy-7-(1-methoxy-7-oxohept-2-enoxy)hept-5-enal?
7-methoxy-7-(1-methoxy-7-oxohept-2-enoxy)hept-5-enal has a molecular weight of 298.38 g/mol, XLogP of 2.80, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-7-(1-methoxy-7-oxohept-2-enoxy)hept-5-enal is sourced from PubChem (CID 162350354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).