[3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] butanoate

C25H44O2 — CID 23041525

IUPAC[3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] butanoate
SMILESCCCC(=O)OC1CCCC(C2CCC(C3CCC(CCC)CC3)CC2)C1
InChIInChI=1S/C25H44O2/c1-3-6-19-10-12-20(13-11-19)21-14-16-22(17-15-21)23-8-5-9-24(18-23)27-25(26)7-4-2/h19-24H,3-18H2,1-2H3
InChIKeySJFRTPWQBNZCAA-UHFFFAOYSA-N
MW376.63 g/mol
LogP7.30
Rot. Bonds7

About [3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] butanoate

[3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] butanoate (PubChem CID 23041525) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is [3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] butanoate.

Molecular Properties

Compound Name[3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] butanoate
PubChem CID23041525
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Name[3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] butanoate
SMILESCCCC(=O)OC1CCCC(C2CCC(C3CCC(CCC)CC3)CC2)C1
InChIInChI=1S/C25H44O2/c1-3-6-19-10-12-20(13-11-19)21-14-16-22(17-15-21)23-8-5-9-24(18-23)27-25(26)7-4-2/h19-24H,3-18H2,1-2H3
InChIKeySJFRTPWQBNZCAA-UHFFFAOYSA-N
XLogP7.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(4-propylcyclohexyl)cyclohexyl] propanoate
CID 23041175
[(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] propanoate
CID 70371568
[(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] acetate
CID 18640217
[3-(4-pentylcyclohexyl)cyclohexyl] acetate
CID 23040988
[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate
CID 70424682
1-pentoxy-3-(4-propylcyclohexyl)cyclohexane
CID 23040994
2-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382934
bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate
CID 70479427
copper;cyclohexyl butanoate
CID 67654151
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
magnesium;cyclohexyl butanoate;hydride
CID 174620917
potassium;cyclohexyl butanoate;hydride
CID 174359508

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] butanoate?
The IUPAC name of [3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] butanoate (CID 23041525) is [3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] butanoate.
What is the SMILES notation for [3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] butanoate?
The canonical SMILES for [3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] butanoate is CCCC(=O)OC1CCCC(C2CCC(C3CCC(CCC)CC3)CC2)C1.
What is the InChIKey of [3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] butanoate?
The InChIKey is SJFRTPWQBNZCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O2/c1-3-6-19-10-12-20(13-11-19)21-14-16-22(17-15-21)23-8-5-9-24(18-23)27-25(26)7-4-2/h19-24H,3-18H2,1-2H3.
What are the key properties of [3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] butanoate?
[3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] butanoate has a molecular weight of 376.63 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] butanoate is sourced from PubChem (CID 23041525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).