1-(decoxymethyl)cyclohexa-1,4-diene

C17H30O — CID 57118172

IUPAC1-(decoxymethyl)cyclohexa-1,4-diene
SMILESCCCCCCCCCCOCC1=CCC=CC1
InChIInChI=1S/C17H30O/c1-2-3-4-5-6-7-8-12-15-18-16-17-13-10-9-11-14-17/h9-10,14H,2-8,11-13,15-16H2,1H3
InChIKeyAHHPMDWARLNKFP-UHFFFAOYSA-N
MW250.43 g/mol
LogP5.42
Rot. Bonds11

About 1-(decoxymethyl)cyclohexa-1,4-diene

1-(decoxymethyl)cyclohexa-1,4-diene (PubChem CID 57118172) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is 1-(decoxymethyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name1-(decoxymethyl)cyclohexa-1,4-diene
PubChem CID57118172
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name1-(decoxymethyl)cyclohexa-1,4-diene
SMILESCCCCCCCCCCOCC1=CCC=CC1
InChIInChI=1S/C17H30O/c1-2-3-4-5-6-7-8-12-15-18-16-17-13-10-9-11-14-17/h9-10,14H,2-8,11-13,15-16H2,1H3
InChIKeyAHHPMDWARLNKFP-UHFFFAOYSA-N
XLogP5.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
1-(2-decoxyethoxy)decane
CID 14009354
1-hexoxyhexane;yttrium
CID 87066735
1-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]heptane
CID 150797704
1-[2-(2-tetradecoxyethoxy)ethoxy]tetradecane
CID 10743953

Frequently Asked Questions

What is the IUPAC name of 1-(decoxymethyl)cyclohexa-1,4-diene?
The IUPAC name of 1-(decoxymethyl)cyclohexa-1,4-diene (CID 57118172) is 1-(decoxymethyl)cyclohexa-1,4-diene.
What is the SMILES notation for 1-(decoxymethyl)cyclohexa-1,4-diene?
The canonical SMILES for 1-(decoxymethyl)cyclohexa-1,4-diene is CCCCCCCCCCOCC1=CCC=CC1.
What is the InChIKey of 1-(decoxymethyl)cyclohexa-1,4-diene?
The InChIKey is AHHPMDWARLNKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O/c1-2-3-4-5-6-7-8-12-15-18-16-17-13-10-9-11-14-17/h9-10,14H,2-8,11-13,15-16H2,1H3.
What are the key properties of 1-(decoxymethyl)cyclohexa-1,4-diene?
1-(decoxymethyl)cyclohexa-1,4-diene has a molecular weight of 250.43 g/mol, XLogP of 5.42, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(decoxymethyl)cyclohexa-1,4-diene is sourced from PubChem (CID 57118172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).