1-(2,2-dimethylundecan-3-yloxy)-4,4-difluorocyclohexene

C19H34F2O — CID 172699947

IUPAC1-(2,2-dimethylundecan-3-yloxy)-4,4-difluorocyclohexene
SMILESCCCCCCCCC(OC1=CCC(F)(F)CC1)C(C)(C)C
InChIInChI=1S/C19H34F2O/c1-5-6-7-8-9-10-11-17(18(2,3)4)22-16-12-14-19(20,21)15-13-16/h12,17H,5-11,13-15H2,1-4H3
InChIKeyCVEFQBQXBCAALK-UHFFFAOYSA-N
MW316.48 g/mol
LogP6.87
Rot. Bonds9

About 1-(2,2-dimethylundecan-3-yloxy)-4,4-difluorocyclohexene

1-(2,2-dimethylundecan-3-yloxy)-4,4-difluorocyclohexene (PubChem CID 172699947) has the molecular formula C19H34F2O and a molecular weight of 316.48 g/mol. Its IUPAC name is 1-(2,2-dimethylundecan-3-yloxy)-4,4-difluorocyclohexene.

Molecular Properties

Compound Name1-(2,2-dimethylundecan-3-yloxy)-4,4-difluorocyclohexene
PubChem CID172699947
Molecular FormulaC19H34F2O
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name1-(2,2-dimethylundecan-3-yloxy)-4,4-difluorocyclohexene
SMILESCCCCCCCCC(OC1=CCC(F)(F)CC1)C(C)(C)C
InChIInChI=1S/C19H34F2O/c1-5-6-7-8-9-10-11-17(18(2,3)4)22-16-12-14-19(20,21)15-13-16/h12,17H,5-11,13-15H2,1-4H3
InChIKeyCVEFQBQXBCAALK-UHFFFAOYSA-N
XLogP6.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 56.87
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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Related Compounds

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CID 21285055
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CID 141219706
1-fluoro-1-tridecan-7-ylcyclopropane
CID 166909340
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CID 158926907
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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylundecan-3-yloxy)-4,4-difluorocyclohexene?
The IUPAC name of 1-(2,2-dimethylundecan-3-yloxy)-4,4-difluorocyclohexene (CID 172699947) is 1-(2,2-dimethylundecan-3-yloxy)-4,4-difluorocyclohexene.
What is the SMILES notation for 1-(2,2-dimethylundecan-3-yloxy)-4,4-difluorocyclohexene?
The canonical SMILES for 1-(2,2-dimethylundecan-3-yloxy)-4,4-difluorocyclohexene is CCCCCCCCC(OC1=CCC(F)(F)CC1)C(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylundecan-3-yloxy)-4,4-difluorocyclohexene?
The InChIKey is CVEFQBQXBCAALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34F2O/c1-5-6-7-8-9-10-11-17(18(2,3)4)22-16-12-14-19(20,21)15-13-16/h12,17H,5-11,13-15H2,1-4H3.
What are the key properties of 1-(2,2-dimethylundecan-3-yloxy)-4,4-difluorocyclohexene?
1-(2,2-dimethylundecan-3-yloxy)-4,4-difluorocyclohexene has a molecular weight of 316.48 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylundecan-3-yloxy)-4,4-difluorocyclohexene is sourced from PubChem (CID 172699947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).