1-ethyl-4-[4-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane

C21H33F — CID 142358346

IUPAC1-ethyl-4-[4-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane
SMILESC=C(C)/C=C(/F)C(=C)C1CCC(C2CCC(CC)CC2)CC1
InChIInChI=1S/C21H33F/c1-5-17-6-8-19(9-7-17)20-12-10-18(11-13-20)16(4)21(22)14-15(2)3/h14,17-20H,2,4-13H2,1,3H3/b21-14+
InChIKeyACVOJDLIUJUEAJ-KGENOOAVSA-N
MW304.49 g/mol
LogP6.99
Rot. Bonds5

About 1-ethyl-4-[4-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane

1-ethyl-4-[4-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane (PubChem CID 142358346) has the molecular formula C21H33F and a molecular weight of 304.49 g/mol. Its IUPAC name is 1-ethyl-4-[4-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-ethyl-4-[4-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane
PubChem CID142358346
Molecular FormulaC21H33F
Molecular Weight304.49 g/mol
Exact Mass304.26
IUPAC Name1-ethyl-4-[4-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane
SMILESC=C(C)/C=C(/F)C(=C)C1CCC(C2CCC(CC)CC2)CC1
InChIInChI=1S/C21H33F/c1-5-17-6-8-19(9-7-17)20-12-10-18(11-13-20)16(4)21(22)14-15(2)3/h14,17-20H,2,4-13H2,1,3H3/b21-14+
InChIKeyACVOJDLIUJUEAJ-KGENOOAVSA-N
XLogP6.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.49
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(4-ethylcyclohexyl)cyclohexane
CID 21015051
1-ethyl-4-(4-ethylcyclohexyl)cyclohexane
CID 19850408
1-ethyl-4-methylcyclohexane;2-methylprop-1-ene
CID 154678997
cyclopropylidene-[4-(4-ethylcyclohexyl)cyclohexyl]methanol
CID 71170220
1-[4-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]cyclohexyl]-4-ethylcycloheptane
CID 129130549
ethenol;ethylcyclopropane
CID 18331953
1-ethyl-4-[4-[(3Z)-5-propoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane
CID 145066002
N-[1-(4-ethylcyclohexyl)ethenyl]-N,2-dimethylpropan-2-amine
CID 170254294
1-ethyl-4-(4-methylcyclohexyl)cyclohexane
CID 19850420
1-but-3-enyl-4-(4-ethylcyclohexyl)cyclohexane
CID 53487174
1-pentyl-4-[4-[(E)-2-(4-prop-1-en-2-ylcyclohexyl)ethenyl]cyclohexyl]cyclohexane
CID 142281934
2-[4-(4-butylcyclohexyl)cyclohexyl]prop-2-enoic acid
CID 66615371

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[4-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane?
The IUPAC name of 1-ethyl-4-[4-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane (CID 142358346) is 1-ethyl-4-[4-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-ethyl-4-[4-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-ethyl-4-[4-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane is C=C(C)/C=C(/F)C(=C)C1CCC(C2CCC(CC)CC2)CC1.
What is the InChIKey of 1-ethyl-4-[4-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane?
The InChIKey is ACVOJDLIUJUEAJ-KGENOOAVSA-N. The full InChI is InChI=1S/C21H33F/c1-5-17-6-8-19(9-7-17)20-12-10-18(11-13-20)16(4)21(22)14-15(2)3/h14,17-20H,2,4-13H2,1,3H3/b21-14+.
What are the key properties of 1-ethyl-4-[4-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane?
1-ethyl-4-[4-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane has a molecular weight of 304.49 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[4-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane is sourced from PubChem (CID 142358346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).