1-fluoro-3-(2-methyl-4-octoxybutyl)cyclohexa-1,3-diene

C19H33FO — CID 23035035

IUPAC1-fluoro-3-(2-methyl-4-octoxybutyl)cyclohexa-1,3-diene
SMILESCCCCCCCCOCCC(C)CC1=CCCC(F)=C1
InChIInChI=1S/C19H33FO/c1-3-4-5-6-7-8-13-21-14-12-17(2)15-18-10-9-11-19(20)16-18/h10,16-17H,3-9,11-15H2,1-2H3
InChIKeyHYLUXELWEFMUHE-UHFFFAOYSA-N
MW296.47 g/mol
LogP6.35
Rot. Bonds12

About 1-fluoro-3-(2-methyl-4-octoxybutyl)cyclohexa-1,3-diene

1-fluoro-3-(2-methyl-4-octoxybutyl)cyclohexa-1,3-diene (PubChem CID 23035035) has the molecular formula C19H33FO and a molecular weight of 296.47 g/mol. Its IUPAC name is 1-fluoro-3-(2-methyl-4-octoxybutyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-3-(2-methyl-4-octoxybutyl)cyclohexa-1,3-diene
PubChem CID23035035
Molecular FormulaC19H33FO
Molecular Weight296.47 g/mol
Exact Mass296.25
IUPAC Name1-fluoro-3-(2-methyl-4-octoxybutyl)cyclohexa-1,3-diene
SMILESCCCCCCCCOCCC(C)CC1=CCCC(F)=C1
InChIInChI=1S/C19H33FO/c1-3-4-5-6-7-8-13-21-14-12-17(2)15-18-10-9-11-19(20)16-18/h10,16-17H,3-9,11-15H2,1-2H3
InChIKeyHYLUXELWEFMUHE-UHFFFAOYSA-N
XLogP6.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.47
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-fluoro-3-(2-methyl-4-octoxybutyl)cyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-3-(2-methyl-4-octoxybutyl)cyclohexa-1,3-diene (CID 23035035) is 1-fluoro-3-(2-methyl-4-octoxybutyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-3-(2-methyl-4-octoxybutyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-3-(2-methyl-4-octoxybutyl)cyclohexa-1,3-diene is CCCCCCCCOCCC(C)CC1=CCCC(F)=C1.
What is the InChIKey of 1-fluoro-3-(2-methyl-4-octoxybutyl)cyclohexa-1,3-diene?
The InChIKey is HYLUXELWEFMUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33FO/c1-3-4-5-6-7-8-13-21-14-12-17(2)15-18-10-9-11-19(20)16-18/h10,16-17H,3-9,11-15H2,1-2H3.
What are the key properties of 1-fluoro-3-(2-methyl-4-octoxybutyl)cyclohexa-1,3-diene?
1-fluoro-3-(2-methyl-4-octoxybutyl)cyclohexa-1,3-diene has a molecular weight of 296.47 g/mol, XLogP of 6.35, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(2-methyl-4-octoxybutyl)cyclohexa-1,3-diene is sourced from PubChem (CID 23035035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).