1-[(2Z,4Z)-1-(4-ethenylcyclohexyl)-2,3-difluorohepta-2,4-dien-4-yl]-4-(methoxymethylidene)cyclohexane

C23H34F2O — CID 88953247

IUPAC1-[(2Z,4Z)-1-(4-ethenylcyclohexyl)-2,3-difluorohepta-2,4-dien-4-yl]-4-(methoxymethylidene)cyclohexane
SMILESC=CC1CCC(C/C(F)=C(F)\C(=C/CC)C2CCC(=COC)CC2)CC1
InChIInChI=1S/C23H34F2O/c1-4-6-21(20-13-11-19(12-14-20)16-26-3)23(25)22(24)15-18-9-7-17(5-2)8-10-18/h5-6,16-18,20H,2,4,7-15H2,1,3H3/b19-16-,21-6-,23-22-
InChIKeyHWORUELHOMGDCP-SPNFBEMMSA-N
MW364.52 g/mol
LogP7.58
Rot. Bonds7

About 1-[(2Z,4Z)-1-(4-ethenylcyclohexyl)-2,3-difluorohepta-2,4-dien-4-yl]-4-(methoxymethylidene)cyclohexane

1-[(2Z,4Z)-1-(4-ethenylcyclohexyl)-2,3-difluorohepta-2,4-dien-4-yl]-4-(methoxymethylidene)cyclohexane (PubChem CID 88953247) has the molecular formula C23H34F2O and a molecular weight of 364.52 g/mol. Its IUPAC name is 1-[(2Z,4Z)-1-(4-ethenylcyclohexyl)-2,3-difluorohepta-2,4-dien-4-yl]-4-(methoxymethylidene)cyclohexane.

Molecular Properties

Compound Name1-[(2Z,4Z)-1-(4-ethenylcyclohexyl)-2,3-difluorohepta-2,4-dien-4-yl]-4-(methoxymethylidene)cyclohexane
PubChem CID88953247
Molecular FormulaC23H34F2O
Molecular Weight364.52 g/mol
Exact Mass364.26
IUPAC Name1-[(2Z,4Z)-1-(4-ethenylcyclohexyl)-2,3-difluorohepta-2,4-dien-4-yl]-4-(methoxymethylidene)cyclohexane
SMILESC=CC1CCC(C/C(F)=C(F)\C(=C/CC)C2CCC(=COC)CC2)CC1
InChIInChI=1S/C23H34F2O/c1-4-6-21(20-13-11-19(12-14-20)16-26-3)23(25)22(24)15-18-9-7-17(5-2)8-10-18/h5-6,16-18,20H,2,4,7-15H2,1,3H3/b19-16-,21-6-,23-22-
InChIKeyHWORUELHOMGDCP-SPNFBEMMSA-N
XLogP7.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.52
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 1-[(2Z,4Z)-1-(4-ethenylcyclohexyl)-2,3-difluorohepta-2,4-dien-4-yl]-4-(methoxymethylidene)cyclohexane?
The IUPAC name of 1-[(2Z,4Z)-1-(4-ethenylcyclohexyl)-2,3-difluorohepta-2,4-dien-4-yl]-4-(methoxymethylidene)cyclohexane (CID 88953247) is 1-[(2Z,4Z)-1-(4-ethenylcyclohexyl)-2,3-difluorohepta-2,4-dien-4-yl]-4-(methoxymethylidene)cyclohexane.
What is the SMILES notation for 1-[(2Z,4Z)-1-(4-ethenylcyclohexyl)-2,3-difluorohepta-2,4-dien-4-yl]-4-(methoxymethylidene)cyclohexane?
The canonical SMILES for 1-[(2Z,4Z)-1-(4-ethenylcyclohexyl)-2,3-difluorohepta-2,4-dien-4-yl]-4-(methoxymethylidene)cyclohexane is C=CC1CCC(C/C(F)=C(F)\C(=C/CC)C2CCC(=COC)CC2)CC1.
What is the InChIKey of 1-[(2Z,4Z)-1-(4-ethenylcyclohexyl)-2,3-difluorohepta-2,4-dien-4-yl]-4-(methoxymethylidene)cyclohexane?
The InChIKey is HWORUELHOMGDCP-SPNFBEMMSA-N. The full InChI is InChI=1S/C23H34F2O/c1-4-6-21(20-13-11-19(12-14-20)16-26-3)23(25)22(24)15-18-9-7-17(5-2)8-10-18/h5-6,16-18,20H,2,4,7-15H2,1,3H3/b19-16-,21-6-,23-22-.
What are the key properties of 1-[(2Z,4Z)-1-(4-ethenylcyclohexyl)-2,3-difluorohepta-2,4-dien-4-yl]-4-(methoxymethylidene)cyclohexane?
1-[(2Z,4Z)-1-(4-ethenylcyclohexyl)-2,3-difluorohepta-2,4-dien-4-yl]-4-(methoxymethylidene)cyclohexane has a molecular weight of 364.52 g/mol, XLogP of 7.58, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,4Z)-1-(4-ethenylcyclohexyl)-2,3-difluorohepta-2,4-dien-4-yl]-4-(methoxymethylidene)cyclohexane is sourced from PubChem (CID 88953247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).