1-[(E)-but-1-enoxy]-4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexane

C22H38O — CID 19834848

IUPAC1-[(E)-but-1-enoxy]-4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexane
SMILESC=CCCC1CCC(CCC2CCC(O/C=C/CC)CC2)CC1
InChIInChI=1S/C22H38O/c1-3-5-7-19-8-10-20(11-9-19)12-13-21-14-16-22(17-15-21)23-18-6-4-2/h3,6,18-22H,1,4-5,7-17H2,2H3/b18-6+
InChIKeyZEKJBOPPAXRBPW-NGYBGAFCSA-N
MW318.55 g/mol
LogP7.04
Rot. Bonds9

About 1-[(E)-but-1-enoxy]-4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexane

1-[(E)-but-1-enoxy]-4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexane (PubChem CID 19834848) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is 1-[(E)-but-1-enoxy]-4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexane.

Molecular Properties

Compound Name1-[(E)-but-1-enoxy]-4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexane
PubChem CID19834848
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Name1-[(E)-but-1-enoxy]-4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexane
SMILESC=CCCC1CCC(CCC2CCC(O/C=C/CC)CC2)CC1
InChIInChI=1S/C22H38O/c1-3-5-7-19-8-10-20(11-9-19)12-13-21-14-16-22(17-15-21)23-18-6-4-2/h3,6,18-22H,1,4-5,7-17H2,2H3/b18-6+
InChIKeyZEKJBOPPAXRBPW-NGYBGAFCSA-N
XLogP7.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 57.04
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-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexane?
The IUPAC name of 1-[(E)-but-1-enoxy]-4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexane (CID 19834848) is 1-[(E)-but-1-enoxy]-4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexane.
What is the SMILES notation for 1-[(E)-but-1-enoxy]-4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexane?
The canonical SMILES for 1-[(E)-but-1-enoxy]-4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexane is C=CCCC1CCC(CCC2CCC(O/C=C/CC)CC2)CC1.
What is the InChIKey of 1-[(E)-but-1-enoxy]-4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexane?
The InChIKey is ZEKJBOPPAXRBPW-NGYBGAFCSA-N. The full InChI is InChI=1S/C22H38O/c1-3-5-7-19-8-10-20(11-9-19)12-13-21-14-16-22(17-15-21)23-18-6-4-2/h3,6,18-22H,1,4-5,7-17H2,2H3/b18-6+.
What are the key properties of 1-[(E)-but-1-enoxy]-4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexane?
1-[(E)-but-1-enoxy]-4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexane has a molecular weight of 318.55 g/mol, XLogP of 7.04, 9 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-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexane is sourced from PubChem (CID 19834848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).