7-[2-[2-(3-oxopent-4-enoxy)ethoxy]ethoxy]hept-1-en-3-one

C16H26O5 — CID 158818420

IUPAC7-[2-[2-(3-oxopent-4-enoxy)ethoxy]ethoxy]hept-1-en-3-one
SMILESC=CC(=O)CCCCOCCOCCOCCC(=O)C=C
InChIInChI=1S/C16H26O5/c1-3-15(17)7-5-6-9-19-11-13-21-14-12-20-10-8-16(18)4-2/h3-4H,1-2,5-14H2
InChIKeyFDWUUIYLPJQKCJ-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.11
Rot. Bonds16

About 7-[2-[2-(3-oxopent-4-enoxy)ethoxy]ethoxy]hept-1-en-3-one

7-[2-[2-(3-oxopent-4-enoxy)ethoxy]ethoxy]hept-1-en-3-one (PubChem CID 158818420) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 7-[2-[2-(3-oxopent-4-enoxy)ethoxy]ethoxy]hept-1-en-3-one.

Molecular Properties

Compound Name7-[2-[2-(3-oxopent-4-enoxy)ethoxy]ethoxy]hept-1-en-3-one
PubChem CID158818420
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name7-[2-[2-(3-oxopent-4-enoxy)ethoxy]ethoxy]hept-1-en-3-one
SMILESC=CC(=O)CCCCOCCOCCOCCC(=O)C=C
InChIInChI=1S/C16H26O5/c1-3-15(17)7-5-6-9-19-11-13-21-14-12-20-10-8-16(18)4-2/h3-4H,1-2,5-14H2
InChIKeyFDWUUIYLPJQKCJ-UHFFFAOYSA-N
XLogP2.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-(5-Oxohept-6-enoxy)hept-1-en-3-one
CID 57277547
7-[2-[2-(5-Oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
CID 58402340
7-[2-(2-Pentoxyethoxy)ethoxy]hept-1-en-3-one
CID 58427487
7-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hept-1-en-3-one
CID 157509172
7-[2-[2-(5-Methylidenehept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
CID 158544330
7-[2-[2-(5-Oxohept-6-enoxy)ethoxy]ethoxy]heptan-3-one
CID 158671294

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(3-oxopent-4-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
The IUPAC name of 7-[2-[2-(3-oxopent-4-enoxy)ethoxy]ethoxy]hept-1-en-3-one (CID 158818420) is 7-[2-[2-(3-oxopent-4-enoxy)ethoxy]ethoxy]hept-1-en-3-one.
What is the SMILES notation for 7-[2-[2-(3-oxopent-4-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
The canonical SMILES for 7-[2-[2-(3-oxopent-4-enoxy)ethoxy]ethoxy]hept-1-en-3-one is C=CC(=O)CCCCOCCOCCOCCC(=O)C=C.
What is the InChIKey of 7-[2-[2-(3-oxopent-4-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
The InChIKey is FDWUUIYLPJQKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-3-15(17)7-5-6-9-19-11-13-21-14-12-20-10-8-16(18)4-2/h3-4H,1-2,5-14H2.
What are the key properties of 7-[2-[2-(3-oxopent-4-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
7-[2-[2-(3-oxopent-4-enoxy)ethoxy]ethoxy]hept-1-en-3-one has a molecular weight of 298.38 g/mol, XLogP of 2.11, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(3-oxopent-4-enoxy)ethoxy]ethoxy]hept-1-en-3-one is sourced from PubChem (CID 158818420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).