7-[2-(2-pentoxyethoxy)ethoxy]hept-1-en-3-one

C16H30O4 — CID 58427487

IUPAC7-[2-(2-pentoxyethoxy)ethoxy]hept-1-en-3-one
SMILESC=CC(=O)CCCCOCCOCCOCCCCC
InChIInChI=1S/C16H30O4/c1-3-5-7-10-18-12-14-20-15-13-19-11-8-6-9-16(17)4-2/h4H,2-3,5-15H2,1H3
InChIKeyCVFMKMRVKWMARL-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.15
Rot. Bonds16

About 7-[2-(2-pentoxyethoxy)ethoxy]hept-1-en-3-one

7-[2-(2-pentoxyethoxy)ethoxy]hept-1-en-3-one (PubChem CID 58427487) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 7-[2-(2-pentoxyethoxy)ethoxy]hept-1-en-3-one.

Molecular Properties

Compound Name7-[2-(2-pentoxyethoxy)ethoxy]hept-1-en-3-one
PubChem CID58427487
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name7-[2-(2-pentoxyethoxy)ethoxy]hept-1-en-3-one
SMILESC=CC(=O)CCCCOCCOCCOCCCCC
InChIInChI=1S/C16H30O4/c1-3-5-7-10-18-12-14-20-15-13-19-11-8-6-9-16(17)4-2/h4H,2-3,5-15H2,1H3
InChIKeyCVFMKMRVKWMARL-UHFFFAOYSA-N
XLogP3.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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-(5-Oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
CID 58402340
7-Methoxyhept-1-en-3-one
CID 124006211
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
2-(5-Oxohept-6-enoxy)ethyl 2-methylbutanoate
CID 171443242
6-Pent-4-enoxyhexan-2-one
CID 79113255

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-pentoxyethoxy)ethoxy]hept-1-en-3-one?
The IUPAC name of 7-[2-(2-pentoxyethoxy)ethoxy]hept-1-en-3-one (CID 58427487) is 7-[2-(2-pentoxyethoxy)ethoxy]hept-1-en-3-one.
What is the SMILES notation for 7-[2-(2-pentoxyethoxy)ethoxy]hept-1-en-3-one?
The canonical SMILES for 7-[2-(2-pentoxyethoxy)ethoxy]hept-1-en-3-one is C=CC(=O)CCCCOCCOCCOCCCCC.
What is the InChIKey of 7-[2-(2-pentoxyethoxy)ethoxy]hept-1-en-3-one?
The InChIKey is CVFMKMRVKWMARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-3-5-7-10-18-12-14-20-15-13-19-11-8-6-9-16(17)4-2/h4H,2-3,5-15H2,1H3.
What are the key properties of 7-[2-(2-pentoxyethoxy)ethoxy]hept-1-en-3-one?
7-[2-(2-pentoxyethoxy)ethoxy]hept-1-en-3-one has a molecular weight of 286.41 g/mol, XLogP of 3.15, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-pentoxyethoxy)ethoxy]hept-1-en-3-one is sourced from PubChem (CID 58427487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).