1-pentyl-4-[2-[3-[2-(4-pentylcyclohexyl)ethoxy]butan-2-yloxy]ethyl]cyclohexane

C30H58O2 — CID 18606927

IUPAC1-pentyl-4-[2-[3-[2-(4-pentylcyclohexyl)ethoxy]butan-2-yloxy]ethyl]cyclohexane
SMILESCCCCCC1CCC(CCOC(C)C(C)OCCC2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C30H58O2/c1-5-7-9-11-27-13-17-29(18-14-27)21-23-31-25(3)26(4)32-24-22-30-19-15-28(16-20-30)12-10-8-6-2/h25-30H,5-24H2,1-4H3
InChIKeyCVNXMWQROQROAA-UHFFFAOYSA-N
MW450.79 g/mol
LogP9.35
Rot. Bonds17

About 1-pentyl-4-[2-[3-[2-(4-pentylcyclohexyl)ethoxy]butan-2-yloxy]ethyl]cyclohexane

1-pentyl-4-[2-[3-[2-(4-pentylcyclohexyl)ethoxy]butan-2-yloxy]ethyl]cyclohexane (PubChem CID 18606927) has the molecular formula C30H58O2 and a molecular weight of 450.79 g/mol. Its IUPAC name is 1-pentyl-4-[2-[3-[2-(4-pentylcyclohexyl)ethoxy]butan-2-yloxy]ethyl]cyclohexane.

Molecular Properties

Compound Name1-pentyl-4-[2-[3-[2-(4-pentylcyclohexyl)ethoxy]butan-2-yloxy]ethyl]cyclohexane
PubChem CID18606927
Molecular FormulaC30H58O2
Molecular Weight450.79 g/mol
Exact Mass450.44
IUPAC Name1-pentyl-4-[2-[3-[2-(4-pentylcyclohexyl)ethoxy]butan-2-yloxy]ethyl]cyclohexane
SMILESCCCCCC1CCC(CCOC(C)C(C)OCCC2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C30H58O2/c1-5-7-9-11-27-13-17-29(18-14-27)21-23-31-25(3)26(4)32-24-22-30-19-15-28(16-20-30)12-10-8-6-2/h25-30H,5-24H2,1-4H3
InChIKeyCVNXMWQROQROAA-UHFFFAOYSA-N
XLogP9.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.79
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[2-[3-[2-(4-pentylcyclohexyl)ethoxy]butan-2-yloxy]ethyl]cyclohexane?
The IUPAC name of 1-pentyl-4-[2-[3-[2-(4-pentylcyclohexyl)ethoxy]butan-2-yloxy]ethyl]cyclohexane (CID 18606927) is 1-pentyl-4-[2-[3-[2-(4-pentylcyclohexyl)ethoxy]butan-2-yloxy]ethyl]cyclohexane.
What is the SMILES notation for 1-pentyl-4-[2-[3-[2-(4-pentylcyclohexyl)ethoxy]butan-2-yloxy]ethyl]cyclohexane?
The canonical SMILES for 1-pentyl-4-[2-[3-[2-(4-pentylcyclohexyl)ethoxy]butan-2-yloxy]ethyl]cyclohexane is CCCCCC1CCC(CCOC(C)C(C)OCCC2CCC(CCCCC)CC2)CC1.
What is the InChIKey of 1-pentyl-4-[2-[3-[2-(4-pentylcyclohexyl)ethoxy]butan-2-yloxy]ethyl]cyclohexane?
The InChIKey is CVNXMWQROQROAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O2/c1-5-7-9-11-27-13-17-29(18-14-27)21-23-31-25(3)26(4)32-24-22-30-19-15-28(16-20-30)12-10-8-6-2/h25-30H,5-24H2,1-4H3.
What are the key properties of 1-pentyl-4-[2-[3-[2-(4-pentylcyclohexyl)ethoxy]butan-2-yloxy]ethyl]cyclohexane?
1-pentyl-4-[2-[3-[2-(4-pentylcyclohexyl)ethoxy]butan-2-yloxy]ethyl]cyclohexane has a molecular weight of 450.79 g/mol, XLogP of 9.35, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-[2-[3-[2-(4-pentylcyclohexyl)ethoxy]butan-2-yloxy]ethyl]cyclohexane is sourced from PubChem (CID 18606927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).