1-(4,4-difluorobut-3-enyl)-4-(4-dodecylcyclohexyl)cyclohexane

C28H50F2 — CID 19842734

IUPAC1-(4,4-difluorobut-3-enyl)-4-(4-dodecylcyclohexyl)cyclohexane
SMILESCCCCCCCCCCCCC1CCC(C2CCC(CCC=C(F)F)CC2)CC1
InChIInChI=1S/C28H50F2/c1-2-3-4-5-6-7-8-9-10-11-13-24-16-20-26(21-17-24)27-22-18-25(19-23-27)14-12-15-28(29)30/h15,24-27H,2-14,16-23H2,1H3
InChIKeyZZLXQWPWNMGSOK-UHFFFAOYSA-N
MW424.70 g/mol
LogP10.47
Rot. Bonds15

About 1-(4,4-difluorobut-3-enyl)-4-(4-dodecylcyclohexyl)cyclohexane

1-(4,4-difluorobut-3-enyl)-4-(4-dodecylcyclohexyl)cyclohexane (PubChem CID 19842734) has the molecular formula C28H50F2 and a molecular weight of 424.70 g/mol. Its IUPAC name is 1-(4,4-difluorobut-3-enyl)-4-(4-dodecylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(4,4-difluorobut-3-enyl)-4-(4-dodecylcyclohexyl)cyclohexane
PubChem CID19842734
Molecular FormulaC28H50F2
Molecular Weight424.70 g/mol
Exact Mass424.39
IUPAC Name1-(4,4-difluorobut-3-enyl)-4-(4-dodecylcyclohexyl)cyclohexane
SMILESCCCCCCCCCCCCC1CCC(C2CCC(CCC=C(F)F)CC2)CC1
InChIInChI=1S/C28H50F2/c1-2-3-4-5-6-7-8-9-10-11-13-24-16-20-26(21-17-24)27-22-18-25(19-23-27)14-12-15-28(29)30/h15,24-27H,2-14,16-23H2,1H3
InChIKeyZZLXQWPWNMGSOK-UHFFFAOYSA-N
XLogP10.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.70
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(4,4-difluorobut-3-enyl)-4-(4-dodecylcyclohexyl)cyclohexane?
The IUPAC name of 1-(4,4-difluorobut-3-enyl)-4-(4-dodecylcyclohexyl)cyclohexane (CID 19842734) is 1-(4,4-difluorobut-3-enyl)-4-(4-dodecylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-(4,4-difluorobut-3-enyl)-4-(4-dodecylcyclohexyl)cyclohexane?
The canonical SMILES for 1-(4,4-difluorobut-3-enyl)-4-(4-dodecylcyclohexyl)cyclohexane is CCCCCCCCCCCCC1CCC(C2CCC(CCC=C(F)F)CC2)CC1.
What is the InChIKey of 1-(4,4-difluorobut-3-enyl)-4-(4-dodecylcyclohexyl)cyclohexane?
The InChIKey is ZZLXQWPWNMGSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50F2/c1-2-3-4-5-6-7-8-9-10-11-13-24-16-20-26(21-17-24)27-22-18-25(19-23-27)14-12-15-28(29)30/h15,24-27H,2-14,16-23H2,1H3.
What are the key properties of 1-(4,4-difluorobut-3-enyl)-4-(4-dodecylcyclohexyl)cyclohexane?
1-(4,4-difluorobut-3-enyl)-4-(4-dodecylcyclohexyl)cyclohexane has a molecular weight of 424.70 g/mol, XLogP of 10.47, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorobut-3-enyl)-4-(4-dodecylcyclohexyl)cyclohexane is sourced from PubChem (CID 19842734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).