4-ethyl-2-[5-ethyl-2-(3-ethyl-7-oxoniabicyclo[4.1.0]heptan-7-yl)cyclohexyl]oxycyclohexan-1-ol

C24H43O3+ — CID 59378530

IUPAC4-ethyl-2-[5-ethyl-2-(3-ethyl-7-oxoniabicyclo[4.1.0]heptan-7-yl)cyclohexyl]oxycyclohexan-1-ol
SMILESCCC1CCC(O)C(OC2CC(CC)CCC2[O+]2C3CCC(CC)CC32)C1
InChIInChI=1S/C24H43O3/c1-4-16-7-10-19(25)20(13-16)26-21-14-17(5-2)8-11-22(21)27-23-12-9-18(6-3)15-24(23)27/h16-25H,4-15H2,1-3H3/q+1
InChIKeyUIRCPEVAOJPDQB-UHFFFAOYSA-N
MW379.61 g/mol
LogP5.40
Rot. Bonds6

About 4-ethyl-2-[5-ethyl-2-(3-ethyl-7-oxoniabicyclo[4.1.0]heptan-7-yl)cyclohexyl]oxycyclohexan-1-ol

4-ethyl-2-[5-ethyl-2-(3-ethyl-7-oxoniabicyclo[4.1.0]heptan-7-yl)cyclohexyl]oxycyclohexan-1-ol (PubChem CID 59378530) has the molecular formula C24H43O3+ and a molecular weight of 379.61 g/mol. Its IUPAC name is 4-ethyl-2-[5-ethyl-2-(3-ethyl-7-oxoniabicyclo[4.1.0]heptan-7-yl)cyclohexyl]oxycyclohexan-1-ol.

Molecular Properties

Compound Name4-ethyl-2-[5-ethyl-2-(3-ethyl-7-oxoniabicyclo[4.1.0]heptan-7-yl)cyclohexyl]oxycyclohexan-1-ol
PubChem CID59378530
Molecular FormulaC24H43O3+
Molecular Weight379.61 g/mol
Exact Mass379.32
IUPAC Name4-ethyl-2-[5-ethyl-2-(3-ethyl-7-oxoniabicyclo[4.1.0]heptan-7-yl)cyclohexyl]oxycyclohexan-1-ol
SMILESCCC1CCC(O)C(OC2CC(CC)CCC2[O+]2C3CCC(CC)CC32)C1
InChIInChI=1S/C24H43O3/c1-4-16-7-10-19(25)20(13-16)26-21-14-17(5-2)8-11-22(21)27-23-12-9-18(6-3)15-24(23)27/h16-25H,4-15H2,1-3H3/q+1
InChIKeyUIRCPEVAOJPDQB-UHFFFAOYSA-N
XLogP5.40
TPSA32.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.61
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[5-ethyl-2-(3-ethyl-7-oxoniabicyclo[4.1.0]heptan-7-yl)cyclohexyl]oxycyclohexan-1-ol?
The IUPAC name of 4-ethyl-2-[5-ethyl-2-(3-ethyl-7-oxoniabicyclo[4.1.0]heptan-7-yl)cyclohexyl]oxycyclohexan-1-ol (CID 59378530) is 4-ethyl-2-[5-ethyl-2-(3-ethyl-7-oxoniabicyclo[4.1.0]heptan-7-yl)cyclohexyl]oxycyclohexan-1-ol.
What is the SMILES notation for 4-ethyl-2-[5-ethyl-2-(3-ethyl-7-oxoniabicyclo[4.1.0]heptan-7-yl)cyclohexyl]oxycyclohexan-1-ol?
The canonical SMILES for 4-ethyl-2-[5-ethyl-2-(3-ethyl-7-oxoniabicyclo[4.1.0]heptan-7-yl)cyclohexyl]oxycyclohexan-1-ol is CCC1CCC(O)C(OC2CC(CC)CCC2[O+]2C3CCC(CC)CC32)C1.
What is the InChIKey of 4-ethyl-2-[5-ethyl-2-(3-ethyl-7-oxoniabicyclo[4.1.0]heptan-7-yl)cyclohexyl]oxycyclohexan-1-ol?
The InChIKey is UIRCPEVAOJPDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43O3/c1-4-16-7-10-19(25)20(13-16)26-21-14-17(5-2)8-11-22(21)27-23-12-9-18(6-3)15-24(23)27/h16-25H,4-15H2,1-3H3/q+1.
What are the key properties of 4-ethyl-2-[5-ethyl-2-(3-ethyl-7-oxoniabicyclo[4.1.0]heptan-7-yl)cyclohexyl]oxycyclohexan-1-ol?
4-ethyl-2-[5-ethyl-2-(3-ethyl-7-oxoniabicyclo[4.1.0]heptan-7-yl)cyclohexyl]oxycyclohexan-1-ol has a molecular weight of 379.61 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[5-ethyl-2-(3-ethyl-7-oxoniabicyclo[4.1.0]heptan-7-yl)cyclohexyl]oxycyclohexan-1-ol is sourced from PubChem (CID 59378530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).