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

C22H38O — CID 67898621

IUPAC1-(but-1-enoxymethyl)-4-(4-pent-1-enylcyclohexyl)cyclohexane
SMILESCCC=COCC1CCC(C2CCC(C=CCCC)CC2)CC1
InChIInChI=1S/C22H38O/c1-3-5-7-8-19-9-13-21(14-10-19)22-15-11-20(12-16-22)18-23-17-6-4-2/h6-8,17,19-22H,3-5,9-16,18H2,1-2H3
InChIKeyXDFGFIGYIRYRQQ-UHFFFAOYSA-N
MW318.55 g/mol
LogP6.90
Rot. Bonds8

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

1-(but-1-enoxymethyl)-4-(4-pent-1-enylcyclohexyl)cyclohexane (PubChem CID 67898621) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is 1-(but-1-enoxymethyl)-4-(4-pent-1-enylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(but-1-enoxymethyl)-4-(4-pent-1-enylcyclohexyl)cyclohexane
PubChem CID67898621
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Name1-(but-1-enoxymethyl)-4-(4-pent-1-enylcyclohexyl)cyclohexane
SMILESCCC=COCC1CCC(C2CCC(C=CCCC)CC2)CC1
InChIInChI=1S/C22H38O/c1-3-5-7-8-19-9-13-21(14-10-19)22-15-11-20(12-16-22)18-23-17-6-4-2/h6-8,17,19-22H,3-5,9-16,18H2,1-2H3
InChIKeyXDFGFIGYIRYRQQ-UHFFFAOYSA-N
XLogP6.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 56.90
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-but-1-enylcyclohexyl)cyclohexane
CID 67898747
1-(but-1-enoxymethyl)-4-(4-prop-1-enylcyclohexyl)cyclohexane
CID 67898606
[(E)-pent-1-enoxy]methylcyclopentane
CID 173273027
1-but-1-enyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexane
CID 54450676
pent-1-enoxymethylcyclodecane
CID 173273161
1-but-1-enyl-4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-1-enyl]cyclohexane
CID 54321216
1-but-1-enyl-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane
CID 56633881
1-[(E)-pent-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane
CID 19380462
1-(2-methoxyethenyl)-4-[(E)-pent-1-enyl]cyclohexane
CID 67570226
1-[[(Z)-but-2-enoxy]methyl]-4-[4-[(E)-hept-1-enyl]cyclohexyl]cyclohexane
CID 67898774
1-(4-fluorobut-1-enyl)-4-(4-propylcyclohexyl)cyclohexane
CID 54464983
1-but-3-enyl-4-[(E)-pent-1-enyl]cyclohexane
CID 140650697

Frequently Asked Questions

What is the IUPAC name of 1-(but-1-enoxymethyl)-4-(4-pent-1-enylcyclohexyl)cyclohexane?
The IUPAC name of 1-(but-1-enoxymethyl)-4-(4-pent-1-enylcyclohexyl)cyclohexane (CID 67898621) is 1-(but-1-enoxymethyl)-4-(4-pent-1-enylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-(but-1-enoxymethyl)-4-(4-pent-1-enylcyclohexyl)cyclohexane?
The canonical SMILES for 1-(but-1-enoxymethyl)-4-(4-pent-1-enylcyclohexyl)cyclohexane is CCC=COCC1CCC(C2CCC(C=CCCC)CC2)CC1.
What is the InChIKey of 1-(but-1-enoxymethyl)-4-(4-pent-1-enylcyclohexyl)cyclohexane?
The InChIKey is XDFGFIGYIRYRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O/c1-3-5-7-8-19-9-13-21(14-10-19)22-15-11-20(12-16-22)18-23-17-6-4-2/h6-8,17,19-22H,3-5,9-16,18H2,1-2H3.
What are the key properties of 1-(but-1-enoxymethyl)-4-(4-pent-1-enylcyclohexyl)cyclohexane?
1-(but-1-enoxymethyl)-4-(4-pent-1-enylcyclohexyl)cyclohexane has a molecular weight of 318.55 g/mol, XLogP of 6.90, 8 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-pent-1-enylcyclohexyl)cyclohexane is sourced from PubChem (CID 67898621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).