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

C27H34O2 — CID 67676474

IUPAC1-(4-but-1-enylcyclohexyl)-4-[[4-(prop-2-enoxymethyl)phenyl]methoxy]benzene
SMILESC=CCOCc1ccc(COc2ccc(C3CCC(C=CCC)CC3)cc2)cc1
InChIInChI=1S/C27H34O2/c1-3-5-6-22-11-13-25(14-12-22)26-15-17-27(18-16-26)29-21-24-9-7-23(8-10-24)20-28-19-4-2/h4-10,15-18,22,25H,2-3,11-14,19-21H2,1H3
InChIKeyOITMQELPLKCGQN-UHFFFAOYSA-N
MW390.57 g/mol
LogP7.21
Rot. Bonds10

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

1-(4-but-1-enylcyclohexyl)-4-[[4-(prop-2-enoxymethyl)phenyl]methoxy]benzene (PubChem CID 67676474) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 1-(4-but-1-enylcyclohexyl)-4-[[4-(prop-2-enoxymethyl)phenyl]methoxy]benzene.

Molecular Properties

Compound Name1-(4-but-1-enylcyclohexyl)-4-[[4-(prop-2-enoxymethyl)phenyl]methoxy]benzene
PubChem CID67676474
Molecular FormulaC27H34O2
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Name1-(4-but-1-enylcyclohexyl)-4-[[4-(prop-2-enoxymethyl)phenyl]methoxy]benzene
SMILESC=CCOCc1ccc(COc2ccc(C3CCC(C=CCC)CC3)cc2)cc1
InChIInChI=1S/C27H34O2/c1-3-5-6-22-11-13-25(14-12-22)26-15-17-27(18-16-26)29-21-24-9-7-23(8-10-24)20-28-19-4-2/h4-10,15-18,22,25H,2-3,11-14,19-21H2,1H3
InChIKeyOITMQELPLKCGQN-UHFFFAOYSA-N
XLogP7.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-but-1-enylcyclohexyl)cyclohexyl]-4-(pent-2-enoxymethyl)benzene
CID 54028564
1-(4-pent-1-enylcyclohexyl)-4-(propoxymethyl)benzene
CID 54131029
1-(but-2-enoxymethyl)-4-[4-(4-pent-1-enylcyclohexyl)cyclohexyl]benzene
CID 54484831
1-(4-but-3-enylcyclohexyl)-4-[4-(pent-2-enoxymethyl)phenyl]benzene
CID 54302814
1-(4-but-1-enylcyclohexyl)-4-methylbenzene
CID 123937808
1-(4-octylcyclohexyl)-4-(prop-2-enoxymethyl)benzene
CID 18649527
1-(pent-4-enoxymethyl)-4-[4-[(Z)-prop-1-enyl]cyclohexyl]benzene
CID 67677311
4-[4-[(Z)-but-1-enyl]cyclohexyl]benzonitrile
CID 67925507
1-(ethoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 67677413
1-[4-(4-but-1-enylcyclohexyl)cyclohexyl]-4-methylbenzene
CID 59638896
1-(pent-3-enoxymethyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
CID 67677295
1-(pent-3-enoxymethyl)-4-(4-prop-1-enylcyclohexyl)benzene
CID 54403576

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-1-enylcyclohexyl)-4-[[4-(prop-2-enoxymethyl)phenyl]methoxy]benzene?
The IUPAC name of 1-(4-but-1-enylcyclohexyl)-4-[[4-(prop-2-enoxymethyl)phenyl]methoxy]benzene (CID 67676474) is 1-(4-but-1-enylcyclohexyl)-4-[[4-(prop-2-enoxymethyl)phenyl]methoxy]benzene.
What is the SMILES notation for 1-(4-but-1-enylcyclohexyl)-4-[[4-(prop-2-enoxymethyl)phenyl]methoxy]benzene?
The canonical SMILES for 1-(4-but-1-enylcyclohexyl)-4-[[4-(prop-2-enoxymethyl)phenyl]methoxy]benzene is C=CCOCc1ccc(COc2ccc(C3CCC(C=CCC)CC3)cc2)cc1.
What is the InChIKey of 1-(4-but-1-enylcyclohexyl)-4-[[4-(prop-2-enoxymethyl)phenyl]methoxy]benzene?
The InChIKey is OITMQELPLKCGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O2/c1-3-5-6-22-11-13-25(14-12-22)26-15-17-27(18-16-26)29-21-24-9-7-23(8-10-24)20-28-19-4-2/h4-10,15-18,22,25H,2-3,11-14,19-21H2,1H3.
What are the key properties of 1-(4-but-1-enylcyclohexyl)-4-[[4-(prop-2-enoxymethyl)phenyl]methoxy]benzene?
1-(4-but-1-enylcyclohexyl)-4-[[4-(prop-2-enoxymethyl)phenyl]methoxy]benzene has a molecular weight of 390.57 g/mol, XLogP of 7.21, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-1-enylcyclohexyl)-4-[[4-(prop-2-enoxymethyl)phenyl]methoxy]benzene is sourced from PubChem (CID 67676474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).