4-[(E)-2-[4-[4-[(E)-dec-1-enyl]cyclohexyl]cyclohexyl]ethenyl]-1-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene

C39H61FO — CID 20654376

IUPAC4-[(E)-2-[4-[4-[(E)-dec-1-enyl]cyclohexyl]cyclohexyl]ethenyl]-1-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene
SMILESCCCCCCCC/C=C/C1CCC(C2CCC(/C=C/c3ccc(C4CCC(COCC)CC4)c(F)c3)CC2)CC1
InChIInChI=1S/C39H61FO/c1-3-5-6-7-8-9-10-11-12-31-15-22-35(23-16-31)36-24-17-32(18-25-36)13-14-33-21-28-38(39(40)29-33)37-26-19-34(20-27-37)30-41-4-2/h11-14,21,28-29,31-32,34-37H,3-10,15-20,22-27,30H2,1-2H3/b12-11+,14-13+
InChIKeyWUCOTXUHQAONOF-LDHFCIDVSA-N
MW564.91 g/mol
LogP12.07
Rot. Bonds15

About 4-[(E)-2-[4-[4-[(E)-dec-1-enyl]cyclohexyl]cyclohexyl]ethenyl]-1-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene

4-[(E)-2-[4-[4-[(E)-dec-1-enyl]cyclohexyl]cyclohexyl]ethenyl]-1-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene (PubChem CID 20654376) has the molecular formula C39H61FO and a molecular weight of 564.91 g/mol. Its IUPAC name is 4-[(E)-2-[4-[4-[(E)-dec-1-enyl]cyclohexyl]cyclohexyl]ethenyl]-1-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-[(E)-2-[4-[4-[(E)-dec-1-enyl]cyclohexyl]cyclohexyl]ethenyl]-1-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene
PubChem CID20654376
Molecular FormulaC39H61FO
Molecular Weight564.91 g/mol
Exact Mass564.47
IUPAC Name4-[(E)-2-[4-[4-[(E)-dec-1-enyl]cyclohexyl]cyclohexyl]ethenyl]-1-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene
SMILESCCCCCCCC/C=C/C1CCC(C2CCC(/C=C/c3ccc(C4CCC(COCC)CC4)c(F)c3)CC2)CC1
InChIInChI=1S/C39H61FO/c1-3-5-6-7-8-9-10-11-12-31-15-22-35(23-16-31)36-24-17-32(18-25-36)13-14-33-21-28-38(39(40)29-33)37-26-19-34(20-27-37)30-41-4-2/h11-14,21,28-29,31-32,34-37H,3-10,15-20,22-27,30H2,1-2H3/b12-11+,14-13+
InChIKeyWUCOTXUHQAONOF-LDHFCIDVSA-N
XLogP12.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.91
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-difluoro-4-[4-[4-[(E)-hept-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 19779944
1,2-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethenyl]benzene
CID 54320850
1-[[(Z)-but-2-enoxy]methyl]-4-[4-[(E)-hept-1-enyl]cyclohexyl]cyclohexane
CID 67898774
4-[4-[4-(3-ethoxyprop-1-enyl)cyclohexyl]cyclohexyl]-3-fluorobenzonitrile
CID 54271944
1-fluoro-4-[[4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexyl]methoxy]benzene
CID 19380410
2,3-difluoro-1-[4-[2-(3-fluoro-4-propylphenyl)ethenyl]cyclohexyl]-4-pentylbenzene
CID 76658226
2,3-difluoro-1-methoxy-4-[4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene
CID 20621725
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 20621688
2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 139779219
2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 139457155
1-ethoxy-2,3-difluoro-4-[4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexyl]benzene
CID 118886124
2,3-difluoro-1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enoxy]benzene
CID 90161515

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[4-[(E)-dec-1-enyl]cyclohexyl]cyclohexyl]ethenyl]-1-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene?
The IUPAC name of 4-[(E)-2-[4-[4-[(E)-dec-1-enyl]cyclohexyl]cyclohexyl]ethenyl]-1-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene (CID 20654376) is 4-[(E)-2-[4-[4-[(E)-dec-1-enyl]cyclohexyl]cyclohexyl]ethenyl]-1-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene.
What is the SMILES notation for 4-[(E)-2-[4-[4-[(E)-dec-1-enyl]cyclohexyl]cyclohexyl]ethenyl]-1-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene?
The canonical SMILES for 4-[(E)-2-[4-[4-[(E)-dec-1-enyl]cyclohexyl]cyclohexyl]ethenyl]-1-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene is CCCCCCCC/C=C/C1CCC(C2CCC(/C=C/c3ccc(C4CCC(COCC)CC4)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[(E)-2-[4-[4-[(E)-dec-1-enyl]cyclohexyl]cyclohexyl]ethenyl]-1-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene?
The InChIKey is WUCOTXUHQAONOF-LDHFCIDVSA-N. The full InChI is InChI=1S/C39H61FO/c1-3-5-6-7-8-9-10-11-12-31-15-22-35(23-16-31)36-24-17-32(18-25-36)13-14-33-21-28-38(39(40)29-33)37-26-19-34(20-27-37)30-41-4-2/h11-14,21,28-29,31-32,34-37H,3-10,15-20,22-27,30H2,1-2H3/b12-11+,14-13+.
What are the key properties of 4-[(E)-2-[4-[4-[(E)-dec-1-enyl]cyclohexyl]cyclohexyl]ethenyl]-1-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene?
4-[(E)-2-[4-[4-[(E)-dec-1-enyl]cyclohexyl]cyclohexyl]ethenyl]-1-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene has a molecular weight of 564.91 g/mol, XLogP of 12.07, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[4-[(E)-dec-1-enyl]cyclohexyl]cyclohexyl]ethenyl]-1-[4-(ethoxymethyl)cyclohexyl]-2-fluorobenzene is sourced from PubChem (CID 20654376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).