3-[(4E,6E)-octa-4,6-dienyl]cyclohex-2-en-1-one

C14H20O — CID 102457459

IUPAC3-[(4E,6E)-octa-4,6-dienyl]cyclohex-2-en-1-one
SMILESC/C=C/C=C/CCCC1=CC(=O)CCC1
InChIInChI=1S/C14H20O/c1-2-3-4-5-6-7-9-13-10-8-11-14(15)12-13/h2-5,12H,6-11H2,1H3/b3-2+,5-4+
InChIKeyJLSFTVPCZDCSGN-MQQKCMAXSA-N
MW204.31 g/mol
LogP3.97
Rot. Bonds5

About 3-[(4E,6E)-octa-4,6-dienyl]cyclohex-2-en-1-one

3-[(4E,6E)-octa-4,6-dienyl]cyclohex-2-en-1-one (PubChem CID 102457459) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 3-[(4E,6E)-octa-4,6-dienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(4E,6E)-octa-4,6-dienyl]cyclohex-2-en-1-one
PubChem CID102457459
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name3-[(4E,6E)-octa-4,6-dienyl]cyclohex-2-en-1-one
SMILESC/C=C/C=C/CCCC1=CC(=O)CCC1
InChIInChI=1S/C14H20O/c1-2-3-4-5-6-7-9-13-10-8-11-14(15)12-13/h2-5,12H,6-11H2,1H3/b3-2+,5-4+
InChIKeyJLSFTVPCZDCSGN-MQQKCMAXSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4E,6E)-octa-4,6-dienyl]cyclohex-2-en-1-one?
The IUPAC name of 3-[(4E,6E)-octa-4,6-dienyl]cyclohex-2-en-1-one (CID 102457459) is 3-[(4E,6E)-octa-4,6-dienyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[(4E,6E)-octa-4,6-dienyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[(4E,6E)-octa-4,6-dienyl]cyclohex-2-en-1-one is C/C=C/C=C/CCCC1=CC(=O)CCC1.
What is the InChIKey of 3-[(4E,6E)-octa-4,6-dienyl]cyclohex-2-en-1-one?
The InChIKey is JLSFTVPCZDCSGN-MQQKCMAXSA-N. The full InChI is InChI=1S/C14H20O/c1-2-3-4-5-6-7-9-13-10-8-11-14(15)12-13/h2-5,12H,6-11H2,1H3/b3-2+,5-4+.
What are the key properties of 3-[(4E,6E)-octa-4,6-dienyl]cyclohex-2-en-1-one?
3-[(4E,6E)-octa-4,6-dienyl]cyclohex-2-en-1-one has a molecular weight of 204.31 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E,6E)-octa-4,6-dienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 102457459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).