1-(4-but-3-enylcyclohexyl)-4-[4-(pent-2-enoxymethyl)phenyl]benzene

C28H36O — CID 54302814

IUPAC1-(4-but-3-enylcyclohexyl)-4-[4-(pent-2-enoxymethyl)phenyl]benzene
SMILESC=CCCC1CCC(c2ccc(-c3ccc(COCC=CCC)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/h4-5,7,11-12,15-20,23,25H,2-3,6,8-10,13-14,21-22H2,1H3
InChIKeySFKWUIJZRXWGCC-UHFFFAOYSA-N
MW388.60 g/mol
LogP8.08
Rot. Bonds10

About 1-(4-but-3-enylcyclohexyl)-4-[4-(pent-2-enoxymethyl)phenyl]benzene

1-(4-but-3-enylcyclohexyl)-4-[4-(pent-2-enoxymethyl)phenyl]benzene (PubChem CID 54302814) has the molecular formula C28H36O and a molecular weight of 388.60 g/mol. Its IUPAC name is 1-(4-but-3-enylcyclohexyl)-4-[4-(pent-2-enoxymethyl)phenyl]benzene.

Molecular Properties

Compound Name1-(4-but-3-enylcyclohexyl)-4-[4-(pent-2-enoxymethyl)phenyl]benzene
PubChem CID54302814
Molecular FormulaC28H36O
Molecular Weight388.60 g/mol
Exact Mass388.28
IUPAC Name1-(4-but-3-enylcyclohexyl)-4-[4-(pent-2-enoxymethyl)phenyl]benzene
SMILESC=CCCC1CCC(c2ccc(-c3ccc(COCC=CCC)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/h4-5,7,11-12,15-20,23,25H,2-3,6,8-10,13-14,21-22H2,1H3
InChIKeySFKWUIJZRXWGCC-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-octylcyclohexyl)-4-(prop-2-enoxymethyl)benzene
CID 18649527
1-[4-(4-but-1-enylcyclohexyl)cyclohexyl]-4-(pent-2-enoxymethyl)benzene
CID 54028564
1-(4-but-2-enylcyclohexyl)-4-[4-(pent-4-enoxymethyl)phenyl]benzene
CID 54215959
1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 140998010
1-(4-pent-2-enylcyclohexyl)-4-(propoxymethyl)benzene
CID 54106405
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene
CID 18724321
1-(4-but-1-enylcyclohexyl)-4-[[4-(prop-2-enoxymethyl)phenyl]methoxy]benzene
CID 67676474
1-(4-but-2-enylcyclohexyl)-4-(pent-4-enoxymethyl)benzene
CID 54568154
1-(4-pent-3-enylcyclohexyl)-4-(pentoxymethyl)benzene
CID 54254660
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 158251328
2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-pentylnaphthalene
CID 139860728
1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene
CID 163625490

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-3-enylcyclohexyl)-4-[4-(pent-2-enoxymethyl)phenyl]benzene?
The IUPAC name of 1-(4-but-3-enylcyclohexyl)-4-[4-(pent-2-enoxymethyl)phenyl]benzene (CID 54302814) is 1-(4-but-3-enylcyclohexyl)-4-[4-(pent-2-enoxymethyl)phenyl]benzene.
What is the SMILES notation for 1-(4-but-3-enylcyclohexyl)-4-[4-(pent-2-enoxymethyl)phenyl]benzene?
The canonical SMILES for 1-(4-but-3-enylcyclohexyl)-4-[4-(pent-2-enoxymethyl)phenyl]benzene is C=CCCC1CCC(c2ccc(-c3ccc(COCC=CCC)cc3)cc2)CC1.
What is the InChIKey of 1-(4-but-3-enylcyclohexyl)-4-[4-(pent-2-enoxymethyl)phenyl]benzene?
The InChIKey is SFKWUIJZRXWGCC-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/h4-5,7,11-12,15-20,23,25H,2-3,6,8-10,13-14,21-22H2,1H3.
What are the key properties of 1-(4-but-3-enylcyclohexyl)-4-[4-(pent-2-enoxymethyl)phenyl]benzene?
1-(4-but-3-enylcyclohexyl)-4-[4-(pent-2-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-3-enylcyclohexyl)-4-[4-(pent-2-enoxymethyl)phenyl]benzene is sourced from PubChem (CID 54302814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).