1-(4-pent-2-enylcyclohexyl)-4-(propoxymethyl)benzene

C21H32O — CID 54106405

IUPAC1-(4-pent-2-enylcyclohexyl)-4-(propoxymethyl)benzene
SMILESCCC=CCC1CCC(c2ccc(COCCC)cc2)CC1
InChIInChI=1S/C21H32O/c1-3-5-6-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)17-22-16-4-2/h5-6,10-11,14-15,18,20H,3-4,7-9,12-13,16-17H2,1-2H3
InChIKeyNEBGQKRJFGXFRZ-UHFFFAOYSA-N
MW300.49 g/mol
LogP6.24
Rot. Bonds8

About 1-(4-pent-2-enylcyclohexyl)-4-(propoxymethyl)benzene

1-(4-pent-2-enylcyclohexyl)-4-(propoxymethyl)benzene (PubChem CID 54106405) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is 1-(4-pent-2-enylcyclohexyl)-4-(propoxymethyl)benzene.

Molecular Properties

Compound Name1-(4-pent-2-enylcyclohexyl)-4-(propoxymethyl)benzene
PubChem CID54106405
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name1-(4-pent-2-enylcyclohexyl)-4-(propoxymethyl)benzene
SMILESCCC=CCC1CCC(c2ccc(COCCC)cc2)CC1
InChIInChI=1S/C21H32O/c1-3-5-6-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)17-22-16-4-2/h5-6,10-11,14-15,18,20H,3-4,7-9,12-13,16-17H2,1-2H3
InChIKeyNEBGQKRJFGXFRZ-UHFFFAOYSA-N
XLogP6.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 56.24
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-pent-1-enylcyclohexyl)-4-(propoxymethyl)benzene
CID 54131029
1-(4-but-2-enylcyclohexyl)-4-(pent-4-enoxymethyl)benzene
CID 54568154
1-(4-but-2-enylcyclohexyl)-4-[4-(pent-4-enoxymethyl)phenyl]benzene
CID 54215959
1-(4-pent-3-enylcyclohexyl)-4-(pentoxymethyl)benzene
CID 54254660
1-(4-but-3-enylcyclohexyl)-4-[4-(pent-2-enoxymethyl)phenyl]benzene
CID 54302814
1-[4-(4-but-1-enylcyclohexyl)cyclohexyl]-4-(pent-2-enoxymethyl)benzene
CID 54028564
1-butyl-4-[4-[(E)-5,5,5-trifluoropent-2-enyl]cyclohexyl]benzene
CID 19695503
1-(4-octylcyclohexyl)-4-(prop-2-enoxymethyl)benzene
CID 18649527
(E)-4-[4-(4-propylphenyl)cyclohexyl]but-2-enoic acid
CID 67642965
1-[4-[4-(3-fluoroprop-2-enyl)cyclohexyl]cyclohexyl]-4-propylbenzene
CID 57115523
1-(pentoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 67677329
1-(pent-3-enoxymethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
CID 67677295

Frequently Asked Questions

What is the IUPAC name of 1-(4-pent-2-enylcyclohexyl)-4-(propoxymethyl)benzene?
The IUPAC name of 1-(4-pent-2-enylcyclohexyl)-4-(propoxymethyl)benzene (CID 54106405) is 1-(4-pent-2-enylcyclohexyl)-4-(propoxymethyl)benzene.
What is the SMILES notation for 1-(4-pent-2-enylcyclohexyl)-4-(propoxymethyl)benzene?
The canonical SMILES for 1-(4-pent-2-enylcyclohexyl)-4-(propoxymethyl)benzene is CCC=CCC1CCC(c2ccc(COCCC)cc2)CC1.
What is the InChIKey of 1-(4-pent-2-enylcyclohexyl)-4-(propoxymethyl)benzene?
The InChIKey is NEBGQKRJFGXFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O/c1-3-5-6-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)17-22-16-4-2/h5-6,10-11,14-15,18,20H,3-4,7-9,12-13,16-17H2,1-2H3.
What are the key properties of 1-(4-pent-2-enylcyclohexyl)-4-(propoxymethyl)benzene?
1-(4-pent-2-enylcyclohexyl)-4-(propoxymethyl)benzene has a molecular weight of 300.49 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pent-2-enylcyclohexyl)-4-(propoxymethyl)benzene is sourced from PubChem (CID 54106405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).