1-pentoxy-3-(4-propylcyclohexyl)cyclohexane

C20H38O — CID 23040994

IUPAC1-pentoxy-3-(4-propylcyclohexyl)cyclohexane
SMILESCCCCCOC1CCCC(C2CCC(CCC)CC2)C1
InChIInChI=1S/C20H38O/c1-3-5-6-15-21-20-10-7-9-19(16-20)18-13-11-17(8-4-2)12-14-18/h17-20H,3-16H2,1-2H3
InChIKeyFXFSKDDEEMIQJF-UHFFFAOYSA-N
MW294.52 g/mol
LogP6.36
Rot. Bonds8

About 1-pentoxy-3-(4-propylcyclohexyl)cyclohexane

1-pentoxy-3-(4-propylcyclohexyl)cyclohexane (PubChem CID 23040994) has the molecular formula C20H38O and a molecular weight of 294.52 g/mol. Its IUPAC name is 1-pentoxy-3-(4-propylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-pentoxy-3-(4-propylcyclohexyl)cyclohexane
PubChem CID23040994
Molecular FormulaC20H38O
Molecular Weight294.52 g/mol
Exact Mass294.29
IUPAC Name1-pentoxy-3-(4-propylcyclohexyl)cyclohexane
SMILESCCCCCOC1CCCC(C2CCC(CCC)CC2)C1
InChIInChI=1S/C20H38O/c1-3-5-6-15-21-20-10-7-9-19(16-20)18-13-11-17(8-4-2)12-14-18/h17-20H,3-16H2,1-2H3
InChIKeyFXFSKDDEEMIQJF-UHFFFAOYSA-N
XLogP6.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.52
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-pentoxy-3-(4-propylcyclohexyl)cyclohexane?
The IUPAC name of 1-pentoxy-3-(4-propylcyclohexyl)cyclohexane (CID 23040994) is 1-pentoxy-3-(4-propylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-pentoxy-3-(4-propylcyclohexyl)cyclohexane?
The canonical SMILES for 1-pentoxy-3-(4-propylcyclohexyl)cyclohexane is CCCCCOC1CCCC(C2CCC(CCC)CC2)C1.
What is the InChIKey of 1-pentoxy-3-(4-propylcyclohexyl)cyclohexane?
The InChIKey is FXFSKDDEEMIQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O/c1-3-5-6-15-21-20-10-7-9-19(16-20)18-13-11-17(8-4-2)12-14-18/h17-20H,3-16H2,1-2H3.
What are the key properties of 1-pentoxy-3-(4-propylcyclohexyl)cyclohexane?
1-pentoxy-3-(4-propylcyclohexyl)cyclohexane has a molecular weight of 294.52 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxy-3-(4-propylcyclohexyl)cyclohexane is sourced from PubChem (CID 23040994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).