2-[(E)-2-butoxyethenyl]-4,4-dimethylcyclohex-2-en-1-one

C14H22O2 — CID 10799075

IUPAC2-[(E)-2-butoxyethenyl]-4,4-dimethylcyclohex-2-en-1-one
SMILESCCCCO/C=C/C1=CC(C)(C)CCC1=O
InChIInChI=1S/C14H22O2/c1-4-5-9-16-10-7-12-11-14(2,3)8-6-13(12)15/h7,10-11H,4-6,8-9H2,1-3H3/b10-7+
InChIKeyHHPOCPMNEPEZFE-JXMROGBWSA-N
MW222.33 g/mol
LogP3.63
Rot. Bonds5

About 2-[(E)-2-butoxyethenyl]-4,4-dimethylcyclohex-2-en-1-one

2-[(E)-2-butoxyethenyl]-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 10799075) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-[(E)-2-butoxyethenyl]-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(E)-2-butoxyethenyl]-4,4-dimethylcyclohex-2-en-1-one
PubChem CID10799075
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-[(E)-2-butoxyethenyl]-4,4-dimethylcyclohex-2-en-1-one
SMILESCCCCO/C=C/C1=CC(C)(C)CCC1=O
InChIInChI=1S/C14H22O2/c1-4-5-9-16-10-7-12-11-14(2,3)8-6-13(12)15/h7,10-11H,4-6,8-9H2,1-3H3/b10-7+
InChIKeyHHPOCPMNEPEZFE-JXMROGBWSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.63
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 2-[(E)-2-butoxyethenyl]-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(E)-2-butoxyethenyl]-4,4-dimethylcyclohex-2-en-1-one (CID 10799075) is 2-[(E)-2-butoxyethenyl]-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(E)-2-butoxyethenyl]-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(E)-2-butoxyethenyl]-4,4-dimethylcyclohex-2-en-1-one is CCCCO/C=C/C1=CC(C)(C)CCC1=O.
What is the InChIKey of 2-[(E)-2-butoxyethenyl]-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is HHPOCPMNEPEZFE-JXMROGBWSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-5-9-16-10-7-12-11-14(2,3)8-6-13(12)15/h7,10-11H,4-6,8-9H2,1-3H3/b10-7+.
What are the key properties of 2-[(E)-2-butoxyethenyl]-4,4-dimethylcyclohex-2-en-1-one?
2-[(E)-2-butoxyethenyl]-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-butoxyethenyl]-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 10799075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).