1-(but-1-enoxymethyl)-4-(4-but-1-enylcyclohexyl)cyclohexane

C21H36O — CID 67898747

IUPAC1-(but-1-enoxymethyl)-4-(4-but-1-enylcyclohexyl)cyclohexane
SMILESCCC=COCC1CCC(C2CCC(C=CCC)CC2)CC1
InChIInChI=1S/C21H36O/c1-3-5-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)17-22-16-6-4-2/h5-7,16,18-21H,3-4,8-15,17H2,1-2H3
InChIKeyWKYBDVWNNSNNNG-UHFFFAOYSA-N
MW304.52 g/mol
LogP6.51
Rot. Bonds7

About 1-(but-1-enoxymethyl)-4-(4-but-1-enylcyclohexyl)cyclohexane

1-(but-1-enoxymethyl)-4-(4-but-1-enylcyclohexyl)cyclohexane (PubChem CID 67898747) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is 1-(but-1-enoxymethyl)-4-(4-but-1-enylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(but-1-enoxymethyl)-4-(4-but-1-enylcyclohexyl)cyclohexane
PubChem CID67898747
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name1-(but-1-enoxymethyl)-4-(4-but-1-enylcyclohexyl)cyclohexane
SMILESCCC=COCC1CCC(C2CCC(C=CCC)CC2)CC1
InChIInChI=1S/C21H36O/c1-3-5-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)17-22-16-6-4-2/h5-7,16,18-21H,3-4,8-15,17H2,1-2H3
InChIKeyWKYBDVWNNSNNNG-UHFFFAOYSA-N
XLogP6.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(but-1-enoxymethyl)-4-(4-pent-1-enylcyclohexyl)cyclohexane
CID 67898621
1-(but-1-enoxymethyl)-4-(4-prop-1-enylcyclohexyl)cyclohexane
CID 67898606
1-but-1-enyl-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane
CID 56633881
1-but-1-enyl-4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-1-enyl]cyclohexane
CID 54321216
1-but-1-enyl-4-(4-prop-1-enylcyclohexyl)cyclohexane;methane
CID 158214961
1-but-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexane
CID 54450676
1-[(E)-but-1-enyl]-4-methylcyclohexane
CID 21137229
1-[(E)-but-1-enyl]-4-methoxycyclohexane
CID 149274595
1-[(E)-2-chloroethenyl]-4-[4-(ethoxymethyl)cyclohexyl]cyclohexane
CID 18656587
4-[(E)-but-1-enyl]cyclohexan-1-ol
CID 19739340
1-but-1-enyl-4-[4-(4-propylcyclohexyl)but-2-enyl]cyclohexane
CID 54563730
1-but-1-enyl-4-[(Z)-4-(4-propylcyclohexyl)but-2-enyl]cyclohexane
CID 173282062

Frequently Asked Questions

What is the IUPAC name of 1-(but-1-enoxymethyl)-4-(4-but-1-enylcyclohexyl)cyclohexane?
The IUPAC name of 1-(but-1-enoxymethyl)-4-(4-but-1-enylcyclohexyl)cyclohexane (CID 67898747) is 1-(but-1-enoxymethyl)-4-(4-but-1-enylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-(but-1-enoxymethyl)-4-(4-but-1-enylcyclohexyl)cyclohexane?
The canonical SMILES for 1-(but-1-enoxymethyl)-4-(4-but-1-enylcyclohexyl)cyclohexane is CCC=COCC1CCC(C2CCC(C=CCC)CC2)CC1.
What is the InChIKey of 1-(but-1-enoxymethyl)-4-(4-but-1-enylcyclohexyl)cyclohexane?
The InChIKey is WKYBDVWNNSNNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O/c1-3-5-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)17-22-16-6-4-2/h5-7,16,18-21H,3-4,8-15,17H2,1-2H3.
What are the key properties of 1-(but-1-enoxymethyl)-4-(4-but-1-enylcyclohexyl)cyclohexane?
1-(but-1-enoxymethyl)-4-(4-but-1-enylcyclohexyl)cyclohexane has a molecular weight of 304.52 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-1-enoxymethyl)-4-(4-but-1-enylcyclohexyl)cyclohexane is sourced from PubChem (CID 67898747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).