3-[4-(2-cyclohexyl-1-propylcyclohexyl)cyclohexyl]-7-oxabicyclo[4.1.0]heptane

C27H46O — CID 23158078

IUPAC3-[4-(2-cyclohexyl-1-propylcyclohexyl)cyclohexyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCCC1(C2CCC(C3CCC4OC4C3)CC2)CCCCC1C1CCCCC1
InChIInChI=1S/C27H46O/c1-2-17-27(18-7-6-10-24(27)21-8-4-3-5-9-21)23-14-11-20(12-15-23)22-13-16-25-26(19-22)28-25/h20-26H,2-19H2,1H3
InChIKeyNGPDMJLAHWISTP-UHFFFAOYSA-N
MW386.66 g/mol
LogP7.92
Rot. Bonds5

About 3-[4-(2-cyclohexyl-1-propylcyclohexyl)cyclohexyl]-7-oxabicyclo[4.1.0]heptane

3-[4-(2-cyclohexyl-1-propylcyclohexyl)cyclohexyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 23158078) has the molecular formula C27H46O and a molecular weight of 386.66 g/mol. Its IUPAC name is 3-[4-(2-cyclohexyl-1-propylcyclohexyl)cyclohexyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[4-(2-cyclohexyl-1-propylcyclohexyl)cyclohexyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID23158078
Molecular FormulaC27H46O
Molecular Weight386.66 g/mol
Exact Mass386.35
IUPAC Name3-[4-(2-cyclohexyl-1-propylcyclohexyl)cyclohexyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCCC1(C2CCC(C3CCC4OC4C3)CC2)CCCCC1C1CCCCC1
InChIInChI=1S/C27H46O/c1-2-17-27(18-7-6-10-24(27)21-8-4-3-5-9-21)23-14-11-20(12-15-23)22-13-16-25-26(19-22)28-25/h20-26H,2-19H2,1H3
InChIKeyNGPDMJLAHWISTP-UHFFFAOYSA-N
XLogP7.92
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.66
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclohexyl-1-propylcyclohexyl)cyclohexyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[4-(2-cyclohexyl-1-propylcyclohexyl)cyclohexyl]-7-oxabicyclo[4.1.0]heptane (CID 23158078) is 3-[4-(2-cyclohexyl-1-propylcyclohexyl)cyclohexyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[4-(2-cyclohexyl-1-propylcyclohexyl)cyclohexyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[4-(2-cyclohexyl-1-propylcyclohexyl)cyclohexyl]-7-oxabicyclo[4.1.0]heptane is CCCC1(C2CCC(C3CCC4OC4C3)CC2)CCCCC1C1CCCCC1.
What is the InChIKey of 3-[4-(2-cyclohexyl-1-propylcyclohexyl)cyclohexyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is NGPDMJLAHWISTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O/c1-2-17-27(18-7-6-10-24(27)21-8-4-3-5-9-21)23-14-11-20(12-15-23)22-13-16-25-26(19-22)28-25/h20-26H,2-19H2,1H3.
What are the key properties of 3-[4-(2-cyclohexyl-1-propylcyclohexyl)cyclohexyl]-7-oxabicyclo[4.1.0]heptane?
3-[4-(2-cyclohexyl-1-propylcyclohexyl)cyclohexyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 386.66 g/mol, XLogP of 7.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyclohexyl-1-propylcyclohexyl)cyclohexyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 23158078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).