1-[4-[[4-(but-3-enoxymethyl)cyclohexyl]oxymethyl]cyclohexen-1-yl]-4-methylbenzene

C25H36O2 — CID 88591312

IUPAC1-[4-[[4-(but-3-enoxymethyl)cyclohexyl]oxymethyl]cyclohexen-1-yl]-4-methylbenzene
SMILESC=CCCOCC1CCC(OCC2CC=C(c3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C25H36O2/c1-3-4-17-26-18-21-9-15-25(16-10-21)27-19-22-7-13-24(14-8-22)23-11-5-20(2)6-12-23/h3,5-6,11-13,21-22,25H,1,4,7-10,14-19H2,2H3
InChIKeyRNHJUASWNGWXCJ-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.35
Rot. Bonds9

About 1-[4-[[4-(but-3-enoxymethyl)cyclohexyl]oxymethyl]cyclohexen-1-yl]-4-methylbenzene

1-[4-[[4-(but-3-enoxymethyl)cyclohexyl]oxymethyl]cyclohexen-1-yl]-4-methylbenzene (PubChem CID 88591312) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is 1-[4-[[4-(but-3-enoxymethyl)cyclohexyl]oxymethyl]cyclohexen-1-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-[4-[[4-(but-3-enoxymethyl)cyclohexyl]oxymethyl]cyclohexen-1-yl]-4-methylbenzene
PubChem CID88591312
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name1-[4-[[4-(but-3-enoxymethyl)cyclohexyl]oxymethyl]cyclohexen-1-yl]-4-methylbenzene
SMILESC=CCCOCC1CCC(OCC2CC=C(c3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C25H36O2/c1-3-4-17-26-18-21-9-15-25(16-10-21)27-19-22-7-13-24(14-8-22)23-11-5-20(2)6-12-23/h3,5-6,11-13,21-22,25H,1,4,7-10,14-19H2,2H3
InChIKeyRNHJUASWNGWXCJ-UHFFFAOYSA-N
XLogP6.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.35
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(but-3-enoxymethyl)cyclohexyl]oxymethyl]cyclohexen-1-yl]-4-methylbenzene?
The IUPAC name of 1-[4-[[4-(but-3-enoxymethyl)cyclohexyl]oxymethyl]cyclohexen-1-yl]-4-methylbenzene (CID 88591312) is 1-[4-[[4-(but-3-enoxymethyl)cyclohexyl]oxymethyl]cyclohexen-1-yl]-4-methylbenzene.
What is the SMILES notation for 1-[4-[[4-(but-3-enoxymethyl)cyclohexyl]oxymethyl]cyclohexen-1-yl]-4-methylbenzene?
The canonical SMILES for 1-[4-[[4-(but-3-enoxymethyl)cyclohexyl]oxymethyl]cyclohexen-1-yl]-4-methylbenzene is C=CCCOCC1CCC(OCC2CC=C(c3ccc(C)cc3)CC2)CC1.
What is the InChIKey of 1-[4-[[4-(but-3-enoxymethyl)cyclohexyl]oxymethyl]cyclohexen-1-yl]-4-methylbenzene?
The InChIKey is RNHJUASWNGWXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O2/c1-3-4-17-26-18-21-9-15-25(16-10-21)27-19-22-7-13-24(14-8-22)23-11-5-20(2)6-12-23/h3,5-6,11-13,21-22,25H,1,4,7-10,14-19H2,2H3.
What are the key properties of 1-[4-[[4-(but-3-enoxymethyl)cyclohexyl]oxymethyl]cyclohexen-1-yl]-4-methylbenzene?
1-[4-[[4-(but-3-enoxymethyl)cyclohexyl]oxymethyl]cyclohexen-1-yl]-4-methylbenzene has a molecular weight of 368.56 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(but-3-enoxymethyl)cyclohexyl]oxymethyl]cyclohexen-1-yl]-4-methylbenzene is sourced from PubChem (CID 88591312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).