1-[5-(4-ethenylcyclohexyl)hexan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene

C21H32F2O — CID 153372030

IUPAC1-[5-(4-ethenylcyclohexyl)hexan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene
SMILESC=CC1CCC(C(C)CCC(C)C2=C(F)C(F)=C(OC)CC2)CC1
InChIInChI=1S/C21H32F2O/c1-5-16-8-10-17(11-9-16)14(2)6-7-15(3)18-12-13-19(24-4)21(23)20(18)22/h5,14-17H,1,6-13H2,2-4H3
InChIKeyJHBJBAVRSZVFRZ-UHFFFAOYSA-N
MW338.48 g/mol
LogP6.88
Rot. Bonds7

About 1-[5-(4-ethenylcyclohexyl)hexan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene

1-[5-(4-ethenylcyclohexyl)hexan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene (PubChem CID 153372030) has the molecular formula C21H32F2O and a molecular weight of 338.48 g/mol. Its IUPAC name is 1-[5-(4-ethenylcyclohexyl)hexan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[5-(4-ethenylcyclohexyl)hexan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene
PubChem CID153372030
Molecular FormulaC21H32F2O
Molecular Weight338.48 g/mol
Exact Mass338.24
IUPAC Name1-[5-(4-ethenylcyclohexyl)hexan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene
SMILESC=CC1CCC(C(C)CCC(C)C2=C(F)C(F)=C(OC)CC2)CC1
InChIInChI=1S/C21H32F2O/c1-5-16-8-10-17(11-9-16)14(2)6-7-15(3)18-12-13-19(24-4)21(23)20(18)22/h5,14-17H,1,6-13H2,2-4H3
InChIKeyJHBJBAVRSZVFRZ-UHFFFAOYSA-N
XLogP6.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(Fluoromethoxy)-4-[2-(4-methylcyclohexyl)ethyl]cyclohexene
CID 21337849
1-(Fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexene
CID 21337851
(2E,4E)-1-fluoro-11-methoxy-3,7,10,11-tetramethyldodeca-2,4-diene
CID 21521949
1-Fluoro-11-methoxy-3,7,10,11-tetramethyldodeca-2,4-diene
CID 53738475
6-fluoro-5-methyl-2-[2-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]ethyl]-3,4-dihydro-2H-pyran
CID 53773161
6-fluoro-5-methyl-2-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]-3,4-dihydro-2H-pyran
CID 53965426
6-fluoro-5-methyl-2-[4-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]cyclohexyl]-3,4-dihydro-2H-pyran
CID 54168615
6-fluoro-5-methyl-2-[4-[2-(4-methylcyclohex-3-en-1-yl)ethyl]cyclohexyl]-3,4-dihydro-2H-pyran
CID 54431036
(16S)-15-fluoro-5-methoxy-2,16-dimethyl-11-methylidenetricyclo[8.8.0.02,7]octadeca-4,9-diene
CID 68208514
2,2-Difluoro-3-methyl-6-[4-(4-pentylcyclohexyl)cyclohexyl]-3,4-dihydropyran
CID 70116305
1-ethoxy-5,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,3-diene
CID 71018135
1-[(2Z,4Z)-1-(4-ethenylcyclohexyl)-2,3-difluorohepta-2,4-dien-4-yl]-4-(methoxymethylidene)cyclohexane
CID 88953247

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-ethenylcyclohexyl)hexan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene?
The IUPAC name of 1-[5-(4-ethenylcyclohexyl)hexan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene (CID 153372030) is 1-[5-(4-ethenylcyclohexyl)hexan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 1-[5-(4-ethenylcyclohexyl)hexan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene?
The canonical SMILES for 1-[5-(4-ethenylcyclohexyl)hexan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene is C=CC1CCC(C(C)CCC(C)C2=C(F)C(F)=C(OC)CC2)CC1.
What is the InChIKey of 1-[5-(4-ethenylcyclohexyl)hexan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene?
The InChIKey is JHBJBAVRSZVFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2O/c1-5-16-8-10-17(11-9-16)14(2)6-7-15(3)18-12-13-19(24-4)21(23)20(18)22/h5,14-17H,1,6-13H2,2-4H3.
What are the key properties of 1-[5-(4-ethenylcyclohexyl)hexan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene?
1-[5-(4-ethenylcyclohexyl)hexan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene has a molecular weight of 338.48 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-ethenylcyclohexyl)hexan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 153372030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).