1-(2-methoxyethyl)-4-(4-pentylcyclohexyl)cyclohexane

C20H38O — CID 19850459

IUPAC1-(2-methoxyethyl)-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(CCOC)CC2)CC1
InChIInChI=1S/C20H38O/c1-3-4-5-6-17-7-11-19(12-8-17)20-13-9-18(10-14-20)15-16-21-2/h17-20H,3-16H2,1-2H3
InChIKeyIKLIEPMGUYJSOE-UHFFFAOYSA-N
MW294.52 g/mol
LogP6.22
Rot. Bonds8

About 1-(2-methoxyethyl)-4-(4-pentylcyclohexyl)cyclohexane

1-(2-methoxyethyl)-4-(4-pentylcyclohexyl)cyclohexane (PubChem CID 19850459) has the molecular formula C20H38O and a molecular weight of 294.52 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-(4-pentylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-(4-pentylcyclohexyl)cyclohexane
PubChem CID19850459
Molecular FormulaC20H38O
Molecular Weight294.52 g/mol
Exact Mass294.29
IUPAC Name1-(2-methoxyethyl)-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(CCOC)CC2)CC1
InChIInChI=1S/C20H38O/c1-3-4-5-6-17-7-11-19(12-8-17)20-13-9-18(10-14-20)15-16-21-2/h17-20H,3-16H2,1-2H3
InChIKeyIKLIEPMGUYJSOE-UHFFFAOYSA-N
XLogP6.22
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 ≤ 56.22
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-(2-methoxyethyl)-4-(4-pentylcyclohexyl)cyclohexane?
The IUPAC name of 1-(2-methoxyethyl)-4-(4-pentylcyclohexyl)cyclohexane (CID 19850459) is 1-(2-methoxyethyl)-4-(4-pentylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-(2-methoxyethyl)-4-(4-pentylcyclohexyl)cyclohexane?
The canonical SMILES for 1-(2-methoxyethyl)-4-(4-pentylcyclohexyl)cyclohexane is CCCCCC1CCC(C2CCC(CCOC)CC2)CC1.
What is the InChIKey of 1-(2-methoxyethyl)-4-(4-pentylcyclohexyl)cyclohexane?
The InChIKey is IKLIEPMGUYJSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O/c1-3-4-5-6-17-7-11-19(12-8-17)20-13-9-18(10-14-20)15-16-21-2/h17-20H,3-16H2,1-2H3.
What are the key properties of 1-(2-methoxyethyl)-4-(4-pentylcyclohexyl)cyclohexane?
1-(2-methoxyethyl)-4-(4-pentylcyclohexyl)cyclohexane has a molecular weight of 294.52 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4-(4-pentylcyclohexyl)cyclohexane is sourced from PubChem (CID 19850459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).