7-(oxan-2-yloxy)hept-1-en-3-one

C12H20O3 — CID 102500250

IUPAC7-(oxan-2-yloxy)hept-1-en-3-one
SMILESC=CC(=O)CCCCOC1CCCCO1
InChIInChI=1S/C12H20O3/c1-2-11(13)7-3-5-9-14-12-8-4-6-10-15-12/h2,12H,1,3-10H2
InChIKeyDWNOASHBLGQKKP-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds7

About 7-(oxan-2-yloxy)hept-1-en-3-one

7-(oxan-2-yloxy)hept-1-en-3-one (PubChem CID 102500250) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 7-(oxan-2-yloxy)hept-1-en-3-one.

Molecular Properties

Compound Name7-(oxan-2-yloxy)hept-1-en-3-one
PubChem CID102500250
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name7-(oxan-2-yloxy)hept-1-en-3-one
SMILESC=CC(=O)CCCCOC1CCCCO1
InChIInChI=1S/C12H20O3/c1-2-11(13)7-3-5-9-14-12-8-4-6-10-15-12/h2,12H,1,3-10H2
InChIKeyDWNOASHBLGQKKP-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Oxan-2-yl 5-oxohept-6-enoate
CID 23554132
13-(Oxan-2-yloxy)tridec-1-en-3-one
CID 10541988
6-(5,5-Dimethyl-1,3-dioxan-2-yl)hex-1-en-3-one
CID 14588440
(6E,8E)-1-(oxan-2-yloxy)deca-6,8-dien-5-one
CID 23643948

Frequently Asked Questions

What is the IUPAC name of 7-(oxan-2-yloxy)hept-1-en-3-one?
The IUPAC name of 7-(oxan-2-yloxy)hept-1-en-3-one (CID 102500250) is 7-(oxan-2-yloxy)hept-1-en-3-one.
What is the SMILES notation for 7-(oxan-2-yloxy)hept-1-en-3-one?
The canonical SMILES for 7-(oxan-2-yloxy)hept-1-en-3-one is C=CC(=O)CCCCOC1CCCCO1.
What is the InChIKey of 7-(oxan-2-yloxy)hept-1-en-3-one?
The InChIKey is DWNOASHBLGQKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-11(13)7-3-5-9-14-12-8-4-6-10-15-12/h2,12H,1,3-10H2.
What are the key properties of 7-(oxan-2-yloxy)hept-1-en-3-one?
7-(oxan-2-yloxy)hept-1-en-3-one has a molecular weight of 212.29 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxan-2-yloxy)hept-1-en-3-one is sourced from PubChem (CID 102500250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).