1-cyclohexa-2,5-dien-1-yl-1-methoxyheptan-2-one

C14H22O2 — CID 67419890

IUPAC1-cyclohexa-2,5-dien-1-yl-1-methoxyheptan-2-one
SMILESCCCCCC(=O)C(OC)C1C=CCC=C1
InChIInChI=1S/C14H22O2/c1-3-4-6-11-13(15)14(16-2)12-9-7-5-8-10-12/h7-10,12,14H,3-6,11H2,1-2H3
InChIKeyXPEOYPPRAWSFCA-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.28
Rot. Bonds7

About 1-cyclohexa-2,5-dien-1-yl-1-methoxyheptan-2-one

1-cyclohexa-2,5-dien-1-yl-1-methoxyheptan-2-one (PubChem CID 67419890) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-cyclohexa-2,5-dien-1-yl-1-methoxyheptan-2-one.

Molecular Properties

Compound Name1-cyclohexa-2,5-dien-1-yl-1-methoxyheptan-2-one
PubChem CID67419890
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-cyclohexa-2,5-dien-1-yl-1-methoxyheptan-2-one
SMILESCCCCCC(=O)C(OC)C1C=CCC=C1
InChIInChI=1S/C14H22O2/c1-3-4-6-11-13(15)14(16-2)12-9-7-5-8-10-12/h7-10,12,14H,3-6,11H2,1-2H3
InChIKeyXPEOYPPRAWSFCA-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-2,5-dien-1-yl-1-methoxyheptan-2-one?
The IUPAC name of 1-cyclohexa-2,5-dien-1-yl-1-methoxyheptan-2-one (CID 67419890) is 1-cyclohexa-2,5-dien-1-yl-1-methoxyheptan-2-one.
What is the SMILES notation for 1-cyclohexa-2,5-dien-1-yl-1-methoxyheptan-2-one?
The canonical SMILES for 1-cyclohexa-2,5-dien-1-yl-1-methoxyheptan-2-one is CCCCCC(=O)C(OC)C1C=CCC=C1.
What is the InChIKey of 1-cyclohexa-2,5-dien-1-yl-1-methoxyheptan-2-one?
The InChIKey is XPEOYPPRAWSFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-4-6-11-13(15)14(16-2)12-9-7-5-8-10-12/h7-10,12,14H,3-6,11H2,1-2H3.
What are the key properties of 1-cyclohexa-2,5-dien-1-yl-1-methoxyheptan-2-one?
1-cyclohexa-2,5-dien-1-yl-1-methoxyheptan-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-2,5-dien-1-yl-1-methoxyheptan-2-one is sourced from PubChem (CID 67419890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).