6-(4-oxohex-5-enoxy)hex-1-en-3-one

C12H18O3 — CID 57316280

IUPAC6-(4-oxohex-5-enoxy)hex-1-en-3-one
SMILESC=CC(=O)CCCOCCCC(=O)C=C
InChIInChI=1S/C12H18O3/c1-3-11(13)7-5-9-15-10-6-8-12(14)4-2/h3-4H,1-2,5-10H2
InChIKeyNMBIFAWIRSKSHW-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.07
Rot. Bonds10

About 6-(4-oxohex-5-enoxy)hex-1-en-3-one

6-(4-oxohex-5-enoxy)hex-1-en-3-one (PubChem CID 57316280) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 6-(4-oxohex-5-enoxy)hex-1-en-3-one.

Molecular Properties

Compound Name6-(4-oxohex-5-enoxy)hex-1-en-3-one
PubChem CID57316280
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name6-(4-oxohex-5-enoxy)hex-1-en-3-one
SMILESC=CC(=O)CCCOCCCC(=O)C=C
InChIInChI=1S/C12H18O3/c1-3-11(13)7-5-9-15-10-6-8-12(14)4-2/h3-4H,1-2,5-10H2
InChIKeyNMBIFAWIRSKSHW-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of 6-(4-oxohex-5-enoxy)hex-1-en-3-one?
The IUPAC name of 6-(4-oxohex-5-enoxy)hex-1-en-3-one (CID 57316280) is 6-(4-oxohex-5-enoxy)hex-1-en-3-one.
What is the SMILES notation for 6-(4-oxohex-5-enoxy)hex-1-en-3-one?
The canonical SMILES for 6-(4-oxohex-5-enoxy)hex-1-en-3-one is C=CC(=O)CCCOCCCC(=O)C=C.
What is the InChIKey of 6-(4-oxohex-5-enoxy)hex-1-en-3-one?
The InChIKey is NMBIFAWIRSKSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-11(13)7-5-9-15-10-6-8-12(14)4-2/h3-4H,1-2,5-10H2.
What are the key properties of 6-(4-oxohex-5-enoxy)hex-1-en-3-one?
6-(4-oxohex-5-enoxy)hex-1-en-3-one has a molecular weight of 210.27 g/mol, XLogP of 2.07, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-oxohex-5-enoxy)hex-1-en-3-one is sourced from PubChem (CID 57316280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).