7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one

C18H30O5 — CID 58402340

IUPAC7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
SMILESC=CC(=O)CCCCOCCOCCOCCCCC(=O)C=C
InChIInChI=1S/C18H30O5/c1-3-17(19)9-5-7-11-21-13-15-23-16-14-22-12-8-6-10-18(20)4-2/h3-4H,1-2,5-16H2
InChIKeyAWGOZBXYUMKMJS-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.89
Rot. Bonds18

About 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one

7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one (PubChem CID 58402340) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one.

Molecular Properties

Compound Name7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
PubChem CID58402340
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
SMILESC=CC(=O)CCCCOCCOCCOCCCCC(=O)C=C
InChIInChI=1S/C18H30O5/c1-3-17(19)9-5-7-11-21-13-15-23-16-14-22-12-8-6-10-18(20)4-2/h3-4H,1-2,5-16H2
InChIKeyAWGOZBXYUMKMJS-UHFFFAOYSA-N
XLogP2.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.89
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'}

Analyze 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-(4-Oxohex-5-enoxy)ethoxy]hex-1-en-3-one
CID 23591517
7-(5-Oxohept-6-enoxy)hept-1-en-3-one
CID 57277547
7-[2-(2-Pentoxyethoxy)ethoxy]hept-1-en-3-one
CID 58427487
8-(6-Oxooct-7-enoxy)oct-1-en-3-one
CID 140975473
Bis(5-oxohept-6-enyl) oxalate
CID 142734070
6-[2-[1-(4-Oxohex-5-enoxy)propan-2-yloxy]ethoxy]hex-1-en-3-one
CID 148152139
6-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]hex-1-en-3-one
CID 156464947
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
6-Methyl-7-[2-[2-(2-methyl-5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
CID 157454995
7-[2-[2-(3-Oxopent-4-enoxy)ethoxy]ethoxy]hept-1-en-3-one
CID 158818420

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
The IUPAC name of 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one (CID 58402340) is 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one.
What is the SMILES notation for 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
The canonical SMILES for 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one is C=CC(=O)CCCCOCCOCCOCCCCC(=O)C=C.
What is the InChIKey of 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
The InChIKey is AWGOZBXYUMKMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-3-17(19)9-5-7-11-21-13-15-23-16-14-22-12-8-6-10-18(20)4-2/h3-4H,1-2,5-16H2.
What are the key properties of 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one?
7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one has a molecular weight of 326.43 g/mol, XLogP of 2.89, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one is sourced from PubChem (CID 58402340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).