1-(4-but-2-enylcyclohexyl)-4-[4-(pent-4-enoxymethyl)phenyl]benzene

C28H36O — CID 54215959

IUPAC1-(4-but-2-enylcyclohexyl)-4-[4-(pent-4-enoxymethyl)phenyl]benzene
SMILESC=CCCCOCc1ccc(-c2ccc(C3CCC(CC=CC)CC3)cc2)cc1
InChIInChI=1S/C28H36O/c1-3-5-7-21-29-22-24-11-15-26(16-12-24)28-19-17-27(18-20-28)25-13-9-23(10-14-25)8-6-4-2/h3-4,6,11-12,15-20,23,25H,1,5,7-10,13-14,21-22H2,2H3
InChIKeyPZERARPOCNVUTG-UHFFFAOYSA-N
MW388.60 g/mol
LogP8.08
Rot. Bonds10

About 1-(4-but-2-enylcyclohexyl)-4-[4-(pent-4-enoxymethyl)phenyl]benzene

1-(4-but-2-enylcyclohexyl)-4-[4-(pent-4-enoxymethyl)phenyl]benzene (PubChem CID 54215959) has the molecular formula C28H36O and a molecular weight of 388.60 g/mol. Its IUPAC name is 1-(4-but-2-enylcyclohexyl)-4-[4-(pent-4-enoxymethyl)phenyl]benzene.

Molecular Properties

Compound Name1-(4-but-2-enylcyclohexyl)-4-[4-(pent-4-enoxymethyl)phenyl]benzene
PubChem CID54215959
Molecular FormulaC28H36O
Molecular Weight388.60 g/mol
Exact Mass388.28
IUPAC Name1-(4-but-2-enylcyclohexyl)-4-[4-(pent-4-enoxymethyl)phenyl]benzene
SMILESC=CCCCOCc1ccc(-c2ccc(C3CCC(CC=CC)CC3)cc2)cc1
InChIInChI=1S/C28H36O/c1-3-5-7-21-29-22-24-11-15-26(16-12-24)28-19-17-27(18-20-28)25-13-9-23(10-14-25)8-6-4-2/h3-4,6,11-12,15-20,23,25H,1,5,7-10,13-14,21-22H2,2H3
InChIKeyPZERARPOCNVUTG-UHFFFAOYSA-N
XLogP8.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 58.08
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-(4-but-2-enylcyclohexyl)-4-(pent-4-enoxymethyl)benzene
CID 54568154
1-(pent-4-enoxymethyl)-4-[4-[(Z)-prop-1-enyl]cyclohexyl]benzene
CID 67677311
1-(4-pent-3-enylcyclohexyl)-4-(pentoxymethyl)benzene
CID 54254660
1-[4-[(E)-but-2-enyl]cyclohexyl]-4-(4-chlorophenyl)benzene
CID 67569865
1-(4-pent-2-enylcyclohexyl)-4-(propoxymethyl)benzene
CID 54106405
1-(4-but-3-enylcyclohexyl)-4-[4-(pent-2-enoxymethyl)phenyl]benzene
CID 54302814
1-(pent-3-enoxymethyl)-4-(4-prop-1-enylcyclohexyl)benzene
CID 54403576
1-(pent-3-enoxymethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
CID 67677295
1-(but-2-enoxymethyl)-4-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]benzene
CID 54571851
1-(pent-4-ynoxymethyl)-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzene
CID 54444339
N-methyl-1-[4-(pent-4-enoxymethyl)phenyl]methanamine
CID 79114272
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 158251328

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-2-enylcyclohexyl)-4-[4-(pent-4-enoxymethyl)phenyl]benzene?
The IUPAC name of 1-(4-but-2-enylcyclohexyl)-4-[4-(pent-4-enoxymethyl)phenyl]benzene (CID 54215959) is 1-(4-but-2-enylcyclohexyl)-4-[4-(pent-4-enoxymethyl)phenyl]benzene.
What is the SMILES notation for 1-(4-but-2-enylcyclohexyl)-4-[4-(pent-4-enoxymethyl)phenyl]benzene?
The canonical SMILES for 1-(4-but-2-enylcyclohexyl)-4-[4-(pent-4-enoxymethyl)phenyl]benzene is C=CCCCOCc1ccc(-c2ccc(C3CCC(CC=CC)CC3)cc2)cc1.
What is the InChIKey of 1-(4-but-2-enylcyclohexyl)-4-[4-(pent-4-enoxymethyl)phenyl]benzene?
The InChIKey is PZERARPOCNVUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O/c1-3-5-7-21-29-22-24-11-15-26(16-12-24)28-19-17-27(18-20-28)25-13-9-23(10-14-25)8-6-4-2/h3-4,6,11-12,15-20,23,25H,1,5,7-10,13-14,21-22H2,2H3.
What are the key properties of 1-(4-but-2-enylcyclohexyl)-4-[4-(pent-4-enoxymethyl)phenyl]benzene?
1-(4-but-2-enylcyclohexyl)-4-[4-(pent-4-enoxymethyl)phenyl]benzene has a molecular weight of 388.60 g/mol, XLogP of 8.08, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-2-enylcyclohexyl)-4-[4-(pent-4-enoxymethyl)phenyl]benzene is sourced from PubChem (CID 54215959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).