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

C15H24O2 — CID 67419065

IUPAC1-cyclohexa-2,5-dien-1-yl-1-methoxyoctan-2-one
SMILESCCCCCCC(=O)C(OC)C1C=CCC=C1
InChIInChI=1S/C15H24O2/c1-3-4-5-9-12-14(16)15(17-2)13-10-7-6-8-11-13/h7-8,10-11,13,15H,3-6,9,12H2,1-2H3
InChIKeyNYDYDZIPHSFXNP-UHFFFAOYSA-N
MW236.36 g/mol
LogP3.67
Rot. Bonds8

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

1-cyclohexa-2,5-dien-1-yl-1-methoxyoctan-2-one (PubChem CID 67419065) has the molecular formula C15H24O2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-cyclohexa-2,5-dien-1-yl-1-methoxyoctan-2-one.

Molecular Properties

Compound Name1-cyclohexa-2,5-dien-1-yl-1-methoxyoctan-2-one
PubChem CID67419065
Molecular FormulaC15H24O2
Molecular Weight236.36 g/mol
Exact Mass236.18
IUPAC Name1-cyclohexa-2,5-dien-1-yl-1-methoxyoctan-2-one
SMILESCCCCCCC(=O)C(OC)C1C=CCC=C1
InChIInChI=1S/C15H24O2/c1-3-4-5-9-12-14(16)15(17-2)13-10-7-6-8-11-13/h7-8,10-11,13,15H,3-6,9,12H2,1-2H3
InChIKeyNYDYDZIPHSFXNP-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 ≤ 500236.36
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-cyclohexa-2,5-dien-1-yl-1-methoxyoctan-2-one?
The IUPAC name of 1-cyclohexa-2,5-dien-1-yl-1-methoxyoctan-2-one (CID 67419065) is 1-cyclohexa-2,5-dien-1-yl-1-methoxyoctan-2-one.
What is the SMILES notation for 1-cyclohexa-2,5-dien-1-yl-1-methoxyoctan-2-one?
The canonical SMILES for 1-cyclohexa-2,5-dien-1-yl-1-methoxyoctan-2-one is CCCCCCC(=O)C(OC)C1C=CCC=C1.
What is the InChIKey of 1-cyclohexa-2,5-dien-1-yl-1-methoxyoctan-2-one?
The InChIKey is NYDYDZIPHSFXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-3-4-5-9-12-14(16)15(17-2)13-10-7-6-8-11-13/h7-8,10-11,13,15H,3-6,9,12H2,1-2H3.
What are the key properties of 1-cyclohexa-2,5-dien-1-yl-1-methoxyoctan-2-one?
1-cyclohexa-2,5-dien-1-yl-1-methoxyoctan-2-one has a molecular weight of 236.36 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-cyclohexa-2,5-dien-1-yl-1-methoxyoctan-2-one is sourced from PubChem (CID 67419065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).