1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane

C18H31FO — CID 19798821

IUPAC1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
SMILESCOCC1CCC(C2CCC(CC/C=C/F)CC2)CC1
InChIInChI=1S/C18H31FO/c1-20-14-16-7-11-18(12-8-16)17-9-5-15(6-10-17)4-2-3-13-19/h3,13,15-18H,2,4-12,14H2,1H3/b13-3+
InChIKeyBGGOVIAVFNEDOT-QLKAYGNNSA-N
MW282.44 g/mol
LogP5.51
Rot. Bonds6

About 1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane

1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane (PubChem CID 19798821) has the molecular formula C18H31FO and a molecular weight of 282.44 g/mol. Its IUPAC name is 1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
PubChem CID19798821
Molecular FormulaC18H31FO
Molecular Weight282.44 g/mol
Exact Mass282.24
IUPAC Name1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
SMILESCOCC1CCC(C2CCC(CC/C=C/F)CC2)CC1
InChIInChI=1S/C18H31FO/c1-20-14-16-7-11-18(12-8-16)17-9-5-15(6-10-17)4-2-3-13-19/h3,13,15-18H,2,4-12,14H2,1H3/b13-3+
InChIKeyBGGOVIAVFNEDOT-QLKAYGNNSA-N
XLogP5.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.44
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane
CID 19695252
1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 19695318
1-(1-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane
CID 19695327
1-[(E)-6-fluorohex-3-enyl]-4-[2-[4-(1-methoxyethyl)cyclohexyl]ethyl]cyclohexane
CID 19695360
1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane
CID 19695441
1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane
CID 19695478
1-[(E)-2-fluoroethenyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 19798868
1-(2,2-Difluoroethenyl)-4-(4-ethoxycyclohexyl)cyclohexane
CID 19842730
1-Butoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane
CID 19842747
1-(2,2-Difluoroethenyl)-4-(4-propoxycyclohexyl)cyclohexane
CID 19842752
1-(2,2-Difluoroethenyl)-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 19842791
1-(2,2-Difluoroethenyl)-4-(4-methoxycyclohexyl)cyclohexane
CID 19842846

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane (CID 19798821) is 1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane is COCC1CCC(C2CCC(CC/C=C/F)CC2)CC1.
What is the InChIKey of 1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane?
The InChIKey is BGGOVIAVFNEDOT-QLKAYGNNSA-N. The full InChI is InChI=1S/C18H31FO/c1-20-14-16-7-11-18(12-8-16)17-9-5-15(6-10-17)4-2-3-13-19/h3,13,15-18H,2,4-12,14H2,1H3/b13-3+.
What are the key properties of 1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane?
1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane has a molecular weight of 282.44 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-fluorobut-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 19798821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).