3-[(E)-2-butoxyethenyl]cyclohex-2-en-1-one

C12H18O2 — CID 14296316

IUPAC3-[(E)-2-butoxyethenyl]cyclohex-2-en-1-one
SMILESCCCCO/C=C/C1=CC(=O)CCC1
InChIInChI=1S/C12H18O2/c1-2-3-8-14-9-7-11-5-4-6-12(13)10-11/h7,9-10H,2-6,8H2,1H3/b9-7+
InChIKeyNDBLTDIFJLQBBU-VQHVLOKHSA-N
MW194.27 g/mol
LogP3.00
Rot. Bonds5

About 3-[(E)-2-butoxyethenyl]cyclohex-2-en-1-one

3-[(E)-2-butoxyethenyl]cyclohex-2-en-1-one (PubChem CID 14296316) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-[(E)-2-butoxyethenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(E)-2-butoxyethenyl]cyclohex-2-en-1-one
PubChem CID14296316
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-[(E)-2-butoxyethenyl]cyclohex-2-en-1-one
SMILESCCCCO/C=C/C1=CC(=O)CCC1
InChIInChI=1S/C12H18O2/c1-2-3-8-14-9-7-11-5-4-6-12(13)10-11/h7,9-10H,2-6,8H2,1H3/b9-7+
InChIKeyNDBLTDIFJLQBBU-VQHVLOKHSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-butoxyethenyl]cyclohex-2-en-1-one?
The IUPAC name of 3-[(E)-2-butoxyethenyl]cyclohex-2-en-1-one (CID 14296316) is 3-[(E)-2-butoxyethenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[(E)-2-butoxyethenyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[(E)-2-butoxyethenyl]cyclohex-2-en-1-one is CCCCO/C=C/C1=CC(=O)CCC1.
What is the InChIKey of 3-[(E)-2-butoxyethenyl]cyclohex-2-en-1-one?
The InChIKey is NDBLTDIFJLQBBU-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-8-14-9-7-11-5-4-6-12(13)10-11/h7,9-10H,2-6,8H2,1H3/b9-7+.
What are the key properties of 3-[(E)-2-butoxyethenyl]cyclohex-2-en-1-one?
3-[(E)-2-butoxyethenyl]cyclohex-2-en-1-one has a molecular weight of 194.27 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-butoxyethenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 14296316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).