1-[(4-pentylcyclohexyl)oxymethyl]-4-(4-propylcyclohexyl)cyclohexane

C27H50O — CID 22886322

IUPAC1-[(4-pentylcyclohexyl)oxymethyl]-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(OCC2CCC(C3CCC(CCC)CC3)CC2)CC1
InChIInChI=1S/C27H50O/c1-3-5-6-8-23-13-19-27(20-14-23)28-21-24-11-17-26(18-12-24)25-15-9-22(7-4-2)10-16-25/h22-27H,3-21H2,1-2H3
InChIKeyONFNOXJBMJJMSQ-UHFFFAOYSA-N
MW390.70 g/mol
LogP8.56
Rot. Bonds10

About 1-[(4-pentylcyclohexyl)oxymethyl]-4-(4-propylcyclohexyl)cyclohexane

1-[(4-pentylcyclohexyl)oxymethyl]-4-(4-propylcyclohexyl)cyclohexane (PubChem CID 22886322) has the molecular formula C27H50O and a molecular weight of 390.70 g/mol. Its IUPAC name is 1-[(4-pentylcyclohexyl)oxymethyl]-4-(4-propylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-[(4-pentylcyclohexyl)oxymethyl]-4-(4-propylcyclohexyl)cyclohexane
PubChem CID22886322
Molecular FormulaC27H50O
Molecular Weight390.70 g/mol
Exact Mass390.39
IUPAC Name1-[(4-pentylcyclohexyl)oxymethyl]-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(OCC2CCC(C3CCC(CCC)CC3)CC2)CC1
InChIInChI=1S/C27H50O/c1-3-5-6-8-23-13-19-27(20-14-23)28-21-24-11-17-26(18-12-24)25-15-9-22(7-4-2)10-16-25/h22-27H,3-21H2,1-2H3
InChIKeyONFNOXJBMJJMSQ-UHFFFAOYSA-N
XLogP8.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.70
LogP ≤ 58.56
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-[(4-pentylcyclohexyl)oxymethyl]-4-(4-propylcyclohexyl)cyclohexane?
The IUPAC name of 1-[(4-pentylcyclohexyl)oxymethyl]-4-(4-propylcyclohexyl)cyclohexane (CID 22886322) is 1-[(4-pentylcyclohexyl)oxymethyl]-4-(4-propylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-[(4-pentylcyclohexyl)oxymethyl]-4-(4-propylcyclohexyl)cyclohexane?
The canonical SMILES for 1-[(4-pentylcyclohexyl)oxymethyl]-4-(4-propylcyclohexyl)cyclohexane is CCCCCC1CCC(OCC2CCC(C3CCC(CCC)CC3)CC2)CC1.
What is the InChIKey of 1-[(4-pentylcyclohexyl)oxymethyl]-4-(4-propylcyclohexyl)cyclohexane?
The InChIKey is ONFNOXJBMJJMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O/c1-3-5-6-8-23-13-19-27(20-14-23)28-21-24-11-17-26(18-12-24)25-15-9-22(7-4-2)10-16-25/h22-27H,3-21H2,1-2H3.
What are the key properties of 1-[(4-pentylcyclohexyl)oxymethyl]-4-(4-propylcyclohexyl)cyclohexane?
1-[(4-pentylcyclohexyl)oxymethyl]-4-(4-propylcyclohexyl)cyclohexane has a molecular weight of 390.70 g/mol, XLogP of 8.56, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-pentylcyclohexyl)oxymethyl]-4-(4-propylcyclohexyl)cyclohexane is sourced from PubChem (CID 22886322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).