1-butoxy-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane

C31H54O — CID 130414741

IUPAC1-butoxy-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane
SMILESC/C=C/C1CCC(C2CCC(C3CCC(C4CCC(OCCCC)CC4)CC3)CC2)CC1
InChIInChI=1S/C31H54O/c1-3-5-23-32-31-21-19-30(20-22-31)29-17-15-28(16-18-29)27-13-11-26(12-14-27)25-9-7-24(6-4-2)8-10-25/h4,6,24-31H,3,5,7-23H2,1-2H3/b6-4+
InChIKeyUMLOQERUEPNLPJ-GQCTYLIASA-N
MW442.77 g/mol
LogP9.36
Rot. Bonds8

About 1-butoxy-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane

1-butoxy-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane (PubChem CID 130414741) has the molecular formula C31H54O and a molecular weight of 442.77 g/mol. Its IUPAC name is 1-butoxy-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-butoxy-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane
PubChem CID130414741
Molecular FormulaC31H54O
Molecular Weight442.77 g/mol
Exact Mass442.42
IUPAC Name1-butoxy-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane
SMILESC/C=C/C1CCC(C2CCC(C3CCC(C4CCC(OCCCC)CC4)CC3)CC2)CC1
InChIInChI=1S/C31H54O/c1-3-5-23-32-31-21-19-30(20-22-31)29-17-15-28(16-18-29)27-13-11-26(12-14-27)25-9-7-24(6-4-2)8-10-25/h4,6,24-31H,3,5,7-23H2,1-2H3/b6-4+
InChIKeyUMLOQERUEPNLPJ-GQCTYLIASA-N
XLogP9.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 59.36
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-butoxy-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-butoxy-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane (CID 130414741) is 1-butoxy-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-butoxy-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-butoxy-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane is C/C=C/C1CCC(C2CCC(C3CCC(C4CCC(OCCCC)CC4)CC3)CC2)CC1.
What is the InChIKey of 1-butoxy-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane?
The InChIKey is UMLOQERUEPNLPJ-GQCTYLIASA-N. The full InChI is InChI=1S/C31H54O/c1-3-5-23-32-31-21-19-30(20-22-31)29-17-15-28(16-18-29)27-13-11-26(12-14-27)25-9-7-24(6-4-2)8-10-25/h4,6,24-31H,3,5,7-23H2,1-2H3/b6-4+.
What are the key properties of 1-butoxy-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane?
1-butoxy-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane has a molecular weight of 442.77 g/mol, XLogP of 9.36, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 130414741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).