[(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] acetate

C18H32O2 — CID 18640217

IUPAC[(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] acetate
SMILESCCCCC1CCC([C@@H]2CCC[C@@H](OC(C)=O)C2)CC1
InChIInChI=1S/C18H32O2/c1-3-4-6-15-9-11-16(12-10-15)17-7-5-8-18(13-17)20-14(2)19/h15-18H,3-13H2,1-2H3/t15?,16?,17-,18-/m1/s1
InChIKeyRXBSFNHWCJGMNG-OPQOLIRYSA-N
MW280.45 g/mol
LogP5.10
Rot. Bonds5

About [(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] acetate

[(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] acetate (PubChem CID 18640217) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is [(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] acetate
PubChem CID18640217
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name[(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] acetate
SMILESCCCCC1CCC([C@@H]2CCC[C@@H](OC(C)=O)C2)CC1
InChIInChI=1S/C18H32O2/c1-3-4-6-15-9-11-16(12-10-15)17-7-5-8-18(13-17)20-14(2)19/h15-18H,3-13H2,1-2H3/t15?,16?,17-,18-/m1/s1
InChIKeyRXBSFNHWCJGMNG-OPQOLIRYSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(4-pentylcyclohexyl)cyclohexyl] acetate
CID 23040988
[(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] propanoate
CID 70371568
[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl] acetate
CID 70424694
[3-(4-propylcyclohexyl)cyclohexyl] propanoate
CID 23041175
[3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] butanoate
CID 23041525
[(2R,4aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] acetate
CID 123494192
cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane
CID 18640233
cis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane
CID 18640338
1-pentyl-4-[(1R,3R)-3-propoxycyclohexyl]cyclohexane
CID 18640354
1-butyl-4-(4-cyclopentylcyclohexyl)cyclohexane
CID 146793992
trans-(1R,3R)-1-butyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640232
1-chloro-3-(4-heptylcyclohexyl)cyclohexane
CID 57089080

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] acetate?
The IUPAC name of [(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] acetate (CID 18640217) is [(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] acetate.
What is the SMILES notation for [(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] acetate?
The canonical SMILES for [(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] acetate is CCCCC1CCC([C@@H]2CCC[C@@H](OC(C)=O)C2)CC1.
What is the InChIKey of [(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] acetate?
The InChIKey is RXBSFNHWCJGMNG-OPQOLIRYSA-N. The full InChI is InChI=1S/C18H32O2/c1-3-4-6-15-9-11-16(12-10-15)17-7-5-8-18(13-17)20-14(2)19/h15-18H,3-13H2,1-2H3/t15?,16?,17-,18-/m1/s1.
What are the key properties of [(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] acetate?
[(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] acetate has a molecular weight of 280.45 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] acetate is sourced from PubChem (CID 18640217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).