4-[(3Z)-2-methylidenehexa-3,5-dienoxy]cyclohexan-1-one

C13H18O2 — CID 177058054

IUPAC4-[(3Z)-2-methylidenehexa-3,5-dienoxy]cyclohexan-1-one
SMILESC=C/C=C\C(=C)COC1CCC(=O)CC1
InChIInChI=1S/C13H18O2/c1-3-4-5-11(2)10-15-13-8-6-12(14)7-9-13/h3-5,13H,1-2,6-10H2/b5-4-
InChIKeyVMTAUFXUDXSQGL-PLNGDYQASA-N
MW206.28 g/mol
LogP2.81
Rot. Bonds5

About 4-[(3Z)-2-methylidenehexa-3,5-dienoxy]cyclohexan-1-one

4-[(3Z)-2-methylidenehexa-3,5-dienoxy]cyclohexan-1-one (PubChem CID 177058054) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 4-[(3Z)-2-methylidenehexa-3,5-dienoxy]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(3Z)-2-methylidenehexa-3,5-dienoxy]cyclohexan-1-one
PubChem CID177058054
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name4-[(3Z)-2-methylidenehexa-3,5-dienoxy]cyclohexan-1-one
SMILESC=C/C=C\C(=C)COC1CCC(=O)CC1
InChIInChI=1S/C13H18O2/c1-3-4-5-11(2)10-15-13-8-6-12(14)7-9-13/h3-5,13H,1-2,6-10H2/b5-4-
InChIKeyVMTAUFXUDXSQGL-PLNGDYQASA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-2-methylidenehexa-3,5-dienoxy]cyclohexan-1-one?
The IUPAC name of 4-[(3Z)-2-methylidenehexa-3,5-dienoxy]cyclohexan-1-one (CID 177058054) is 4-[(3Z)-2-methylidenehexa-3,5-dienoxy]cyclohexan-1-one.
What is the SMILES notation for 4-[(3Z)-2-methylidenehexa-3,5-dienoxy]cyclohexan-1-one?
The canonical SMILES for 4-[(3Z)-2-methylidenehexa-3,5-dienoxy]cyclohexan-1-one is C=C/C=C\C(=C)COC1CCC(=O)CC1.
What is the InChIKey of 4-[(3Z)-2-methylidenehexa-3,5-dienoxy]cyclohexan-1-one?
The InChIKey is VMTAUFXUDXSQGL-PLNGDYQASA-N. The full InChI is InChI=1S/C13H18O2/c1-3-4-5-11(2)10-15-13-8-6-12(14)7-9-13/h3-5,13H,1-2,6-10H2/b5-4-.
What are the key properties of 4-[(3Z)-2-methylidenehexa-3,5-dienoxy]cyclohexan-1-one?
4-[(3Z)-2-methylidenehexa-3,5-dienoxy]cyclohexan-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-2-methylidenehexa-3,5-dienoxy]cyclohexan-1-one is sourced from PubChem (CID 177058054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).