(8E)-8-methyl-2,3,5,6,7,10-hexahydrooxecin-4-one

C10H16O2 — CID 125476612

IUPAC(8E)-8-methyl-2,3,5,6,7,10-hexahydrooxecin-4-one
SMILESC/C1=C\COCCC(=O)CCC1
InChIInChI=1S/C10H16O2/c1-9-3-2-4-10(11)6-8-12-7-5-9/h5H,2-4,6-8H2,1H3/b9-5+
InChIKeyQUWVTMVJFOXBJT-WEVVVXLNSA-N
MW168.24 g/mol
LogP2.09
Rot. Bonds

About (8E)-8-methyl-2,3,5,6,7,10-hexahydrooxecin-4-one

(8E)-8-methyl-2,3,5,6,7,10-hexahydrooxecin-4-one (PubChem CID 125476612) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (8E)-8-methyl-2,3,5,6,7,10-hexahydrooxecin-4-one.

Molecular Properties

Compound Name(8E)-8-methyl-2,3,5,6,7,10-hexahydrooxecin-4-one
PubChem CID125476612
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(8E)-8-methyl-2,3,5,6,7,10-hexahydrooxecin-4-one
SMILESC/C1=C\COCCC(=O)CCC1
InChIInChI=1S/C10H16O2/c1-9-3-2-4-10(11)6-8-12-7-5-9/h5H,2-4,6-8H2,1H3/b9-5+
InChIKeyQUWVTMVJFOXBJT-WEVVVXLNSA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 10889113
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CID 57374219
4-(Methoxymethyl)cyclohept-4-en-1-one
CID 86205728
(2S,6S)-2-hexyl-6-[(E)-prop-1-enyl]oxan-4-one
CID 101354235
(1R,5S)-6-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130898826
(5Z)-4-methyl-5-(prop-2-enoxymethyl)cyclodec-5-en-1-one
CID 134836356
4-[(2-Methylidene-5-oxohexoxy)methyl]cyclohex-3-en-1-one
CID 71506696
3-methyl-4-[(Z)-pent-2-enoxy]-2-prop-2-enylcyclopent-2-en-1-one
CID 13117143
2-n-Pentyl-3-methyl-4-n-propoxy-2-cyclopentenone
CID 13117144
3-(Ethoxymethyl)cyclohex-2-en-1-one
CID 18920531
2-[[(E)-but-2-enoxy]methyl]cyclohex-2-en-1-one
CID 20839229

Frequently Asked Questions

What is the IUPAC name of (8E)-8-methyl-2,3,5,6,7,10-hexahydrooxecin-4-one?
The IUPAC name of (8E)-8-methyl-2,3,5,6,7,10-hexahydrooxecin-4-one (CID 125476612) is (8E)-8-methyl-2,3,5,6,7,10-hexahydrooxecin-4-one.
What is the SMILES notation for (8E)-8-methyl-2,3,5,6,7,10-hexahydrooxecin-4-one?
The canonical SMILES for (8E)-8-methyl-2,3,5,6,7,10-hexahydrooxecin-4-one is C/C1=C\COCCC(=O)CCC1.
What is the InChIKey of (8E)-8-methyl-2,3,5,6,7,10-hexahydrooxecin-4-one?
The InChIKey is QUWVTMVJFOXBJT-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H16O2/c1-9-3-2-4-10(11)6-8-12-7-5-9/h5H,2-4,6-8H2,1H3/b9-5+.
What are the key properties of (8E)-8-methyl-2,3,5,6,7,10-hexahydrooxecin-4-one?
(8E)-8-methyl-2,3,5,6,7,10-hexahydrooxecin-4-one has a molecular weight of 168.24 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-8-methyl-2,3,5,6,7,10-hexahydrooxecin-4-one is sourced from PubChem (CID 125476612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).