4-[(3Z,5Z)-5-(4-ethenylcyclohexyl)-3,4-difluorohepta-1,3,5-trien-2-yl]cyclohexane-1-carbaldehyde

C22H30F2O — CID 88953250

IUPAC4-[(3Z,5Z)-5-(4-ethenylcyclohexyl)-3,4-difluorohepta-1,3,5-trien-2-yl]cyclohexane-1-carbaldehyde
SMILESC=CC1CCC(C(=C/C)/C(F)=C(/F)C(=C)C2CCC(C=O)CC2)CC1
InChIInChI=1S/C22H30F2O/c1-4-16-6-12-19(13-7-16)20(5-2)22(24)21(23)15(3)18-10-8-17(14-25)9-11-18/h4-5,14,16-19H,1,3,6-13H2,2H3/b20-5-,22-21-
InChIKeyGAZODKQKLDKACI-KVJIDTETSA-N
MW348.48 g/mol
LogP6.64
Rot. Bonds6

About 4-[(3Z,5Z)-5-(4-ethenylcyclohexyl)-3,4-difluorohepta-1,3,5-trien-2-yl]cyclohexane-1-carbaldehyde

4-[(3Z,5Z)-5-(4-ethenylcyclohexyl)-3,4-difluorohepta-1,3,5-trien-2-yl]cyclohexane-1-carbaldehyde (PubChem CID 88953250) has the molecular formula C22H30F2O and a molecular weight of 348.48 g/mol. Its IUPAC name is 4-[(3Z,5Z)-5-(4-ethenylcyclohexyl)-3,4-difluorohepta-1,3,5-trien-2-yl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[(3Z,5Z)-5-(4-ethenylcyclohexyl)-3,4-difluorohepta-1,3,5-trien-2-yl]cyclohexane-1-carbaldehyde
PubChem CID88953250
Molecular FormulaC22H30F2O
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name4-[(3Z,5Z)-5-(4-ethenylcyclohexyl)-3,4-difluorohepta-1,3,5-trien-2-yl]cyclohexane-1-carbaldehyde
SMILESC=CC1CCC(C(=C/C)/C(F)=C(/F)C(=C)C2CCC(C=O)CC2)CC1
InChIInChI=1S/C22H30F2O/c1-4-16-6-12-19(13-7-16)20(5-2)22(24)21(23)15(3)18-10-8-17(14-25)9-11-18/h4-5,14,16-19H,1,3,6-13H2,2H3/b20-5-,22-21-
InChIKeyGAZODKQKLDKACI-KVJIDTETSA-N
XLogP6.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3Z,5Z)-5-(4-ethenylcyclohexyl)-3,4-difluorohepta-1,3,5-trien-2-yl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[(3Z,5Z)-5-(4-ethenylcyclohexyl)-3,4-difluorohepta-1,3,5-trien-2-yl]cyclohexane-1-carbaldehyde (CID 88953250) is 4-[(3Z,5Z)-5-(4-ethenylcyclohexyl)-3,4-difluorohepta-1,3,5-trien-2-yl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[(3Z,5Z)-5-(4-ethenylcyclohexyl)-3,4-difluorohepta-1,3,5-trien-2-yl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[(3Z,5Z)-5-(4-ethenylcyclohexyl)-3,4-difluorohepta-1,3,5-trien-2-yl]cyclohexane-1-carbaldehyde is C=CC1CCC(C(=C/C)/C(F)=C(/F)C(=C)C2CCC(C=O)CC2)CC1.
What is the InChIKey of 4-[(3Z,5Z)-5-(4-ethenylcyclohexyl)-3,4-difluorohepta-1,3,5-trien-2-yl]cyclohexane-1-carbaldehyde?
The InChIKey is GAZODKQKLDKACI-KVJIDTETSA-N. The full InChI is InChI=1S/C22H30F2O/c1-4-16-6-12-19(13-7-16)20(5-2)22(24)21(23)15(3)18-10-8-17(14-25)9-11-18/h4-5,14,16-19H,1,3,6-13H2,2H3/b20-5-,22-21-.
What are the key properties of 4-[(3Z,5Z)-5-(4-ethenylcyclohexyl)-3,4-difluorohepta-1,3,5-trien-2-yl]cyclohexane-1-carbaldehyde?
4-[(3Z,5Z)-5-(4-ethenylcyclohexyl)-3,4-difluorohepta-1,3,5-trien-2-yl]cyclohexane-1-carbaldehyde has a molecular weight of 348.48 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z,5Z)-5-(4-ethenylcyclohexyl)-3,4-difluorohepta-1,3,5-trien-2-yl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 88953250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).