[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate

C26H46O2 — CID 70424682

IUPAC[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate
SMILESCCCCC(=O)OC1CCC(C2CCC(C3CCC(CCC)CC3)CC2)CC1
InChIInChI=1S/C26H46O2/c1-3-5-7-26(27)28-25-18-16-24(17-19-25)23-14-12-22(13-15-23)21-10-8-20(6-4-2)9-11-21/h20-25H,3-19H2,1-2H3
InChIKeyBEDAXMMAQLXACA-UHFFFAOYSA-N
MW390.65 g/mol
LogP7.69
Rot. Bonds8

About [4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate

[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate (PubChem CID 70424682) has the molecular formula C26H46O2 and a molecular weight of 390.65 g/mol. Its IUPAC name is [4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate.

Molecular Properties

Compound Name[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate
PubChem CID70424682
Molecular FormulaC26H46O2
Molecular Weight390.65 g/mol
Exact Mass390.35
IUPAC Name[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate
SMILESCCCCC(=O)OC1CCC(C2CCC(C3CCC(CCC)CC3)CC2)CC1
InChIInChI=1S/C26H46O2/c1-3-5-7-26(27)28-25-18-16-24(17-19-25)23-14-12-22(13-15-23)21-10-8-20(6-4-2)9-11-21/h20-25H,3-19H2,1-2H3
InChIKeyBEDAXMMAQLXACA-UHFFFAOYSA-N
XLogP7.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.65
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate?
The IUPAC name of [4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate (CID 70424682) is [4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate.
What is the SMILES notation for [4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate?
The canonical SMILES for [4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate is CCCCC(=O)OC1CCC(C2CCC(C3CCC(CCC)CC3)CC2)CC1.
What is the InChIKey of [4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate?
The InChIKey is BEDAXMMAQLXACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O2/c1-3-5-7-26(27)28-25-18-16-24(17-19-25)23-14-12-22(13-15-23)21-10-8-20(6-4-2)9-11-21/h20-25H,3-19H2,1-2H3.
What are the key properties of [4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate?
[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate has a molecular weight of 390.65 g/mol, XLogP of 7.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate is sourced from PubChem (CID 70424682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).