1-(4-but-2-enylcyclohexyl)-4-(pent-4-enoxymethyl)benzene

C22H32O — CID 54568154

IUPAC1-(4-but-2-enylcyclohexyl)-4-(pent-4-enoxymethyl)benzene
SMILESC=CCCCOCc1ccc(C2CCC(CC=CC)CC2)cc1
InChIInChI=1S/C22H32O/c1-3-5-7-17-23-18-20-11-15-22(16-12-20)21-13-9-19(10-14-21)8-6-4-2/h3-4,6,11-12,15-16,19,21H,1,5,7-10,13-14,17-18H2,2H3
InChIKeyZVHYATHFRFACKN-UHFFFAOYSA-N
MW312.50 g/mol
LogP6.41
Rot. Bonds9

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

1-(4-but-2-enylcyclohexyl)-4-(pent-4-enoxymethyl)benzene (PubChem CID 54568154) has the molecular formula C22H32O and a molecular weight of 312.50 g/mol. Its IUPAC name is 1-(4-but-2-enylcyclohexyl)-4-(pent-4-enoxymethyl)benzene.

Molecular Properties

Compound Name1-(4-but-2-enylcyclohexyl)-4-(pent-4-enoxymethyl)benzene
PubChem CID54568154
Molecular FormulaC22H32O
Molecular Weight312.50 g/mol
Exact Mass312.25
IUPAC Name1-(4-but-2-enylcyclohexyl)-4-(pent-4-enoxymethyl)benzene
SMILESC=CCCCOCc1ccc(C2CCC(CC=CC)CC2)cc1
InChIInChI=1S/C22H32O/c1-3-5-7-17-23-18-20-11-15-22(16-12-20)21-13-9-19(10-14-21)8-6-4-2/h3-4,6,11-12,15-16,19,21H,1,5,7-10,13-14,17-18H2,2H3
InChIKeyZVHYATHFRFACKN-UHFFFAOYSA-N
XLogP6.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 56.41
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-[4-(pent-4-enoxymethyl)phenyl]benzene
CID 54215959
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-pent-2-enylcyclohexyl)-4-(propoxymethyl)benzene
CID 54106405
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-[4-[(E)-but-2-enyl]cyclohexyl]-4-(4-chlorophenyl)benzene
CID 67569865
1-(4-but-3-enylcyclohexyl)-4-[4-(pent-2-enoxymethyl)phenyl]benzene
CID 54302814
N-methyl-1-[4-(pent-4-enoxymethyl)phenyl]methanamine
CID 79114272
1-(4-octylcyclohexyl)-4-(prop-2-enoxymethyl)benzene
CID 18649527
4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile
CID 18651078
1-(4-pent-1-enylcyclohexyl)-4-(propoxymethyl)benzene
CID 54131029

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-2-enylcyclohexyl)-4-(pent-4-enoxymethyl)benzene?
The IUPAC name of 1-(4-but-2-enylcyclohexyl)-4-(pent-4-enoxymethyl)benzene (CID 54568154) is 1-(4-but-2-enylcyclohexyl)-4-(pent-4-enoxymethyl)benzene.
What is the SMILES notation for 1-(4-but-2-enylcyclohexyl)-4-(pent-4-enoxymethyl)benzene?
The canonical SMILES for 1-(4-but-2-enylcyclohexyl)-4-(pent-4-enoxymethyl)benzene is C=CCCCOCc1ccc(C2CCC(CC=CC)CC2)cc1.
What is the InChIKey of 1-(4-but-2-enylcyclohexyl)-4-(pent-4-enoxymethyl)benzene?
The InChIKey is ZVHYATHFRFACKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O/c1-3-5-7-17-23-18-20-11-15-22(16-12-20)21-13-9-19(10-14-21)8-6-4-2/h3-4,6,11-12,15-16,19,21H,1,5,7-10,13-14,17-18H2,2H3.
What are the key properties of 1-(4-but-2-enylcyclohexyl)-4-(pent-4-enoxymethyl)benzene?
1-(4-but-2-enylcyclohexyl)-4-(pent-4-enoxymethyl)benzene has a molecular weight of 312.50 g/mol, XLogP of 6.41, 9 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-(pent-4-enoxymethyl)benzene is sourced from PubChem (CID 54568154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).