1-fluoro-6-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pentylcyclohexa-1,3-diene

C18H25FO — CID 139457114

IUPAC1-fluoro-6-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pentylcyclohexa-1,3-diene
SMILESCCCCCC1=CCC(C2=CCC(OC)C=C2)C(F)=C1
InChIInChI=1S/C18H25FO/c1-3-4-5-6-14-7-12-17(18(19)13-14)15-8-10-16(20-2)11-9-15/h7-10,13,16-17H,3-6,11-12H2,1-2H3
InChIKeyFPLSDFNXEGNDEG-UHFFFAOYSA-N
MW276.39 g/mol
LogP5.27
Rot. Bonds6

About 1-fluoro-6-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pentylcyclohexa-1,3-diene

1-fluoro-6-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pentylcyclohexa-1,3-diene (PubChem CID 139457114) has the molecular formula C18H25FO and a molecular weight of 276.39 g/mol. Its IUPAC name is 1-fluoro-6-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pentylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-6-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pentylcyclohexa-1,3-diene
PubChem CID139457114
Molecular FormulaC18H25FO
Molecular Weight276.39 g/mol
Exact Mass276.19
IUPAC Name1-fluoro-6-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pentylcyclohexa-1,3-diene
SMILESCCCCCC1=CCC(C2=CCC(OC)C=C2)C(F)=C1
InChIInChI=1S/C18H25FO/c1-3-4-5-6-14-7-12-17(18(19)13-14)15-8-10-16(20-2)11-9-15/h7-10,13,16-17H,3-6,11-12H2,1-2H3
InChIKeyFPLSDFNXEGNDEG-UHFFFAOYSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.39
LogP ≤ 55.27
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

2-(4-Propylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 53788398
2-(4-Propylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 54552566
2-(4-Octylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56606008
2-(4-Heptylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56610682
2-(4-Ethylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56611013
2-(4-Hexylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56611573
2-(4-Pentylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56611649
2-(4-Heptylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56612081
2-(4-Heptylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56612566
2-(4-Ethylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56615634
2-(4-Octylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56617428
2-(4-Butylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56617994

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pentylcyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-6-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pentylcyclohexa-1,3-diene (CID 139457114) is 1-fluoro-6-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pentylcyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-6-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pentylcyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-6-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pentylcyclohexa-1,3-diene is CCCCCC1=CCC(C2=CCC(OC)C=C2)C(F)=C1.
What is the InChIKey of 1-fluoro-6-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pentylcyclohexa-1,3-diene?
The InChIKey is FPLSDFNXEGNDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FO/c1-3-4-5-6-14-7-12-17(18(19)13-14)15-8-10-16(20-2)11-9-15/h7-10,13,16-17H,3-6,11-12H2,1-2H3.
What are the key properties of 1-fluoro-6-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pentylcyclohexa-1,3-diene?
1-fluoro-6-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pentylcyclohexa-1,3-diene has a molecular weight of 276.39 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-(4-methoxycyclohexa-1,5-dien-1-yl)-3-pentylcyclohexa-1,3-diene is sourced from PubChem (CID 139457114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).