1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one

C15H24O2 — CID 67372717

IUPAC1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one
SMILESCCCCCCC(=O)C1(COC)C=CCC=C1
InChIInChI=1S/C15H24O2/c1-3-4-5-7-10-14(16)15(13-17-2)11-8-6-9-12-15/h8-9,11-12H,3-7,10,13H2,1-2H3
InChIKeySFJDAKXTGIMNDC-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.67
Rot. Bonds8

About 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one

1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one (PubChem CID 67372717) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one.

Molecular Properties

Compound Name1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one
PubChem CID67372717
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one
SMILESCCCCCCC(=O)C1(COC)C=CCC=C1
InChIInChI=1S/C15H24O2/c1-3-4-5-7-10-14(16)15(13-17-2)11-8-6-9-12-15/h8-9,11-12H,3-7,10,13H2,1-2H3
InChIKeySFJDAKXTGIMNDC-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.67
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-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one?
The IUPAC name of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one (CID 67372717) is 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one.
What is the SMILES notation for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one?
The canonical SMILES for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one is CCCCCCC(=O)C1(COC)C=CCC=C1.
What is the InChIKey of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one?
The InChIKey is SFJDAKXTGIMNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-3-4-5-7-10-14(16)15(13-17-2)11-8-6-9-12-15/h8-9,11-12H,3-7,10,13H2,1-2H3.
What are the key properties of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one?
1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one has a molecular weight of 236.35 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]heptan-1-one is sourced from PubChem (CID 67372717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).