1-[(E)-but-1-enoxy]-4-(4-but-3-enylcyclohexyl)cyclohexane

C20H34O — CID 19834852

IUPAC1-[(E)-but-1-enoxy]-4-(4-but-3-enylcyclohexyl)cyclohexane
SMILESC=CCCC1CCC(C2CCC(O/C=C/CC)CC2)CC1
InChIInChI=1S/C20H34O/c1-3-5-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)21-16-6-4-2/h3,6,16-20H,1,4-5,7-15H2,2H3/b16-6+
InChIKeyPMCOQXHAGDODBD-OMCISZLKSA-N
MW290.49 g/mol
LogP6.26
Rot. Bonds7

About 1-[(E)-but-1-enoxy]-4-(4-but-3-enylcyclohexyl)cyclohexane

1-[(E)-but-1-enoxy]-4-(4-but-3-enylcyclohexyl)cyclohexane (PubChem CID 19834852) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is 1-[(E)-but-1-enoxy]-4-(4-but-3-enylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[(E)-but-1-enoxy]-4-(4-but-3-enylcyclohexyl)cyclohexane
PubChem CID19834852
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name1-[(E)-but-1-enoxy]-4-(4-but-3-enylcyclohexyl)cyclohexane
SMILESC=CCCC1CCC(C2CCC(O/C=C/CC)CC2)CC1
InChIInChI=1S/C20H34O/c1-3-5-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)21-16-6-4-2/h3,6,16-20H,1,4-5,7-15H2,2H3/b16-6+
InChIKeyPMCOQXHAGDODBD-OMCISZLKSA-N
XLogP6.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 56.26
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-1-enoxy]-4-(4-but-3-enylcyclohexyl)cyclohexane?
The IUPAC name of 1-[(E)-but-1-enoxy]-4-(4-but-3-enylcyclohexyl)cyclohexane (CID 19834852) is 1-[(E)-but-1-enoxy]-4-(4-but-3-enylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[(E)-but-1-enoxy]-4-(4-but-3-enylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[(E)-but-1-enoxy]-4-(4-but-3-enylcyclohexyl)cyclohexane is C=CCCC1CCC(C2CCC(O/C=C/CC)CC2)CC1.
What is the InChIKey of 1-[(E)-but-1-enoxy]-4-(4-but-3-enylcyclohexyl)cyclohexane?
The InChIKey is PMCOQXHAGDODBD-OMCISZLKSA-N. The full InChI is InChI=1S/C20H34O/c1-3-5-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)21-16-6-4-2/h3,6,16-20H,1,4-5,7-15H2,2H3/b16-6+.
What are the key properties of 1-[(E)-but-1-enoxy]-4-(4-but-3-enylcyclohexyl)cyclohexane?
1-[(E)-but-1-enoxy]-4-(4-but-3-enylcyclohexyl)cyclohexane has a molecular weight of 290.49 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-1-enoxy]-4-(4-but-3-enylcyclohexyl)cyclohexane is sourced from PubChem (CID 19834852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).