1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]butyl]cyclohexane

C22H40O — CID 19070041

IUPAC1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]butyl]cyclohexane
SMILESC/C=C/CCC1CCC(CCCCC2CCC(OC)CC2)CC1
InChIInChI=1S/C22H40O/c1-3-4-5-8-19-11-13-20(14-12-19)9-6-7-10-21-15-17-22(23-2)18-16-21/h3-4,19-22H,5-18H2,1-2H3/b4-3+
InChIKeyKMOWQEWSHSJGJB-ONEGZZNKSA-N
MW320.56 g/mol
LogP6.91
Rot. Bonds9

About 1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]butyl]cyclohexane

1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]butyl]cyclohexane (PubChem CID 19070041) has the molecular formula C22H40O and a molecular weight of 320.56 g/mol. Its IUPAC name is 1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]butyl]cyclohexane.

Molecular Properties

Compound Name1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]butyl]cyclohexane
PubChem CID19070041
Molecular FormulaC22H40O
Molecular Weight320.56 g/mol
Exact Mass320.31
IUPAC Name1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]butyl]cyclohexane
SMILESC/C=C/CCC1CCC(CCCCC2CCC(OC)CC2)CC1
InChIInChI=1S/C22H40O/c1-3-4-5-8-19-11-13-20(14-12-19)9-6-7-10-21-15-17-22(23-2)18-16-21/h3-4,19-22H,5-18H2,1-2H3/b4-3+
InChIKeyKMOWQEWSHSJGJB-ONEGZZNKSA-N
XLogP6.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]butyl]cyclohexane?
The IUPAC name of 1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]butyl]cyclohexane (CID 19070041) is 1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]butyl]cyclohexane.
What is the SMILES notation for 1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]butyl]cyclohexane?
The canonical SMILES for 1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]butyl]cyclohexane is C/C=C/CCC1CCC(CCCCC2CCC(OC)CC2)CC1.
What is the InChIKey of 1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]butyl]cyclohexane?
The InChIKey is KMOWQEWSHSJGJB-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H40O/c1-3-4-5-8-19-11-13-20(14-12-19)9-6-7-10-21-15-17-22(23-2)18-16-21/h3-4,19-22H,5-18H2,1-2H3/b4-3+.
What are the key properties of 1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]butyl]cyclohexane?
1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]butyl]cyclohexane has a molecular weight of 320.56 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]butyl]cyclohexane is sourced from PubChem (CID 19070041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).