1-[6-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]heptan-1-one

C16H26O2 — CID 123398432

IUPAC1-[6-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]heptan-1-one
SMILESCCCCCCC(=O)C1=CCCC=C1CCOC
InChIInChI=1S/C16H26O2/c1-3-4-5-6-11-16(17)15-10-8-7-9-14(15)12-13-18-2/h9-10H,3-8,11-13H2,1-2H3
InChIKeyXEFMWIRVEPHBFB-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.21
Rot. Bonds9

About 1-[6-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]heptan-1-one

1-[6-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]heptan-1-one (PubChem CID 123398432) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-[6-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]heptan-1-one.

Molecular Properties

Compound Name1-[6-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]heptan-1-one
PubChem CID123398432
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name1-[6-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]heptan-1-one
SMILESCCCCCCC(=O)C1=CCCC=C1CCOC
InChIInChI=1S/C16H26O2/c1-3-4-5-6-11-16(17)15-10-8-7-9-14(15)12-13-18-2/h9-10H,3-8,11-13H2,1-2H3
InChIKeyXEFMWIRVEPHBFB-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]heptan-1-one?
The IUPAC name of 1-[6-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]heptan-1-one (CID 123398432) is 1-[6-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]heptan-1-one.
What is the SMILES notation for 1-[6-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]heptan-1-one?
The canonical SMILES for 1-[6-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]heptan-1-one is CCCCCCC(=O)C1=CCCC=C1CCOC.
What is the InChIKey of 1-[6-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]heptan-1-one?
The InChIKey is XEFMWIRVEPHBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-3-4-5-6-11-16(17)15-10-8-7-9-14(15)12-13-18-2/h9-10H,3-8,11-13H2,1-2H3.
What are the key properties of 1-[6-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]heptan-1-one?
1-[6-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]heptan-1-one has a molecular weight of 250.38 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methoxyethyl)cyclohexa-1,5-dien-1-yl]heptan-1-one is sourced from PubChem (CID 123398432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).