4-[(2-methylidene-5-oxohexoxy)methyl]cyclohex-3-en-1-one

C14H20O3 — CID 71506696

IUPAC4-[(2-methylidene-5-oxohexoxy)methyl]cyclohex-3-en-1-one
SMILESC=C(CCC(C)=O)COCC1=CCC(=O)CC1
InChIInChI=1S/C14H20O3/c1-11(3-4-12(2)15)9-17-10-13-5-7-14(16)8-6-13/h5H,1,3-4,6-10H2,2H3
InChIKeyLMBQDGJRDDUSRJ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.61
Rot. Bonds7

About 4-[(2-methylidene-5-oxohexoxy)methyl]cyclohex-3-en-1-one

4-[(2-methylidene-5-oxohexoxy)methyl]cyclohex-3-en-1-one (PubChem CID 71506696) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-[(2-methylidene-5-oxohexoxy)methyl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-[(2-methylidene-5-oxohexoxy)methyl]cyclohex-3-en-1-one
PubChem CID71506696
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name4-[(2-methylidene-5-oxohexoxy)methyl]cyclohex-3-en-1-one
SMILESC=C(CCC(C)=O)COCC1=CCC(=O)CC1
InChIInChI=1S/C14H20O3/c1-11(3-4-12(2)15)9-17-10-13-5-7-14(16)8-6-13/h5H,1,3-4,6-10H2,2H3
InChIKeyLMBQDGJRDDUSRJ-UHFFFAOYSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Methoxymethyl)cyclohex-2-en-1-one
CID 13005778
3-(1-Ethoxyvinyl)-2-cyclohexen-1-one
CID 11041079
Propanoic acid, 2,2-dimethyl-, (3-oxo-1-cyclohexen-1-yl)methyl ester
CID 10330754
3-(1-Butoxyethenyl)cyclohex-2-en-1-one
CID 14296317
1-Acetyl-3-ethoxy-1-cyclohexene
CID 15143066
4-(Methoxymethyl)cyclohept-4-en-1-one
CID 86205728
3,4-Bis(methoxymethyl)cyclohex-3-en-1-one
CID 101584356
[(1R)-3-butylcyclohex-2-en-1-yl] butanoate
CID 102050612
3-(3-Methylbut-2-enoxy)cyclohex-2-en-1-one
CID 102168115
(8E)-8-methyl-2,3,5,6,7,10-hexahydrooxecin-4-one
CID 125476612
1-(Cyclohexen-1-ylmethoxy)propan-2-one
CID 13618030
3-(Ethoxymethyl)cyclohex-2-en-1-one
CID 18920531

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylidene-5-oxohexoxy)methyl]cyclohex-3-en-1-one?
The IUPAC name of 4-[(2-methylidene-5-oxohexoxy)methyl]cyclohex-3-en-1-one (CID 71506696) is 4-[(2-methylidene-5-oxohexoxy)methyl]cyclohex-3-en-1-one.
What is the SMILES notation for 4-[(2-methylidene-5-oxohexoxy)methyl]cyclohex-3-en-1-one?
The canonical SMILES for 4-[(2-methylidene-5-oxohexoxy)methyl]cyclohex-3-en-1-one is C=C(CCC(C)=O)COCC1=CCC(=O)CC1.
What is the InChIKey of 4-[(2-methylidene-5-oxohexoxy)methyl]cyclohex-3-en-1-one?
The InChIKey is LMBQDGJRDDUSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-11(3-4-12(2)15)9-17-10-13-5-7-14(16)8-6-13/h5H,1,3-4,6-10H2,2H3.
What are the key properties of 4-[(2-methylidene-5-oxohexoxy)methyl]cyclohex-3-en-1-one?
4-[(2-methylidene-5-oxohexoxy)methyl]cyclohex-3-en-1-one has a molecular weight of 236.31 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylidene-5-oxohexoxy)methyl]cyclohex-3-en-1-one is sourced from PubChem (CID 71506696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).