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

C28H42O — CID 54484831

IUPAC1-(but-2-enoxymethyl)-4-[4-(4-pent-1-enylcyclohexyl)cyclohexyl]benzene
SMILESCC=CCOCc1ccc(C2CCC(C3CCC(C=CCCC)CC3)CC2)cc1
InChIInChI=1S/C28H42O/c1-3-5-7-8-23-9-13-25(14-10-23)27-17-19-28(20-18-27)26-15-11-24(12-16-26)22-29-21-6-4-2/h4,6-8,11-12,15-16,23,25,27-28H,3,5,9-10,13-14,17-22H2,1-2H3
InChIKeyXROQTBHTUHJLNE-UHFFFAOYSA-N
MW394.64 g/mol
LogP8.22
Rot. Bonds9

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

1-(but-2-enoxymethyl)-4-[4-(4-pent-1-enylcyclohexyl)cyclohexyl]benzene (PubChem CID 54484831) has the molecular formula C28H42O and a molecular weight of 394.64 g/mol. Its IUPAC name is 1-(but-2-enoxymethyl)-4-[4-(4-pent-1-enylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1-(but-2-enoxymethyl)-4-[4-(4-pent-1-enylcyclohexyl)cyclohexyl]benzene
PubChem CID54484831
Molecular FormulaC28H42O
Molecular Weight394.64 g/mol
Exact Mass394.32
IUPAC Name1-(but-2-enoxymethyl)-4-[4-(4-pent-1-enylcyclohexyl)cyclohexyl]benzene
SMILESCC=CCOCc1ccc(C2CCC(C3CCC(C=CCCC)CC3)CC2)cc1
InChIInChI=1S/C28H42O/c1-3-5-7-8-23-9-13-25(14-10-23)27-17-19-28(20-18-27)26-15-11-24(12-16-26)22-29-21-6-4-2/h4,6-8,11-12,15-16,23,25,27-28H,3,5,9-10,13-14,17-22H2,1-2H3
InChIKeyXROQTBHTUHJLNE-UHFFFAOYSA-N
XLogP8.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 58.22
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-(4-but-1-enylcyclohexyl)cyclohexyl]-4-(pent-2-enoxymethyl)benzene
CID 54028564
1-(4-pent-1-enylcyclohexyl)-4-(propoxymethyl)benzene
CID 54131029
1-(ethoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 67677413
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
1-(pent-3-enoxymethyl)-4-(4-prop-1-enylcyclohexyl)benzene
CID 54403576
1-[4-[(E)-pent-1-enyl]cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 19899800
1-ethyl-4-[4-[4-(3-methoxyprop-1-enyl)cyclohexyl]cyclohexyl]benzene
CID 54492468
1-(4-but-1-enylcyclohexyl)-4-[[4-(prop-2-enoxymethyl)phenyl]methoxy]benzene
CID 67676474
4-[4-[(E)-pent-1-enyl]cyclohexyl]aniline
CID 18642462
1-pentyl-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 169027149
1-(pent-4-enoxymethyl)-4-[4-[(Z)-prop-1-enyl]cyclohexyl]benzene
CID 67677311

Frequently Asked Questions

What is the IUPAC name of 1-(but-2-enoxymethyl)-4-[4-(4-pent-1-enylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 1-(but-2-enoxymethyl)-4-[4-(4-pent-1-enylcyclohexyl)cyclohexyl]benzene (CID 54484831) is 1-(but-2-enoxymethyl)-4-[4-(4-pent-1-enylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 1-(but-2-enoxymethyl)-4-[4-(4-pent-1-enylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 1-(but-2-enoxymethyl)-4-[4-(4-pent-1-enylcyclohexyl)cyclohexyl]benzene is CC=CCOCc1ccc(C2CCC(C3CCC(C=CCCC)CC3)CC2)cc1.
What is the InChIKey of 1-(but-2-enoxymethyl)-4-[4-(4-pent-1-enylcyclohexyl)cyclohexyl]benzene?
The InChIKey is XROQTBHTUHJLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O/c1-3-5-7-8-23-9-13-25(14-10-23)27-17-19-28(20-18-27)26-15-11-24(12-16-26)22-29-21-6-4-2/h4,6-8,11-12,15-16,23,25,27-28H,3,5,9-10,13-14,17-22H2,1-2H3.
What are the key properties of 1-(but-2-enoxymethyl)-4-[4-(4-pent-1-enylcyclohexyl)cyclohexyl]benzene?
1-(but-2-enoxymethyl)-4-[4-(4-pent-1-enylcyclohexyl)cyclohexyl]benzene has a molecular weight of 394.64 g/mol, XLogP of 8.22, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-2-enoxymethyl)-4-[4-(4-pent-1-enylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 54484831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).