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

C19H34O2 — CID 70371568

IUPAC[(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] propanoate
SMILESCCCCC1CCC([C@@H]2CCC[C@@H](OC(=O)CC)C2)CC1
InChIInChI=1S/C19H34O2/c1-3-5-7-15-10-12-16(13-11-15)17-8-6-9-18(14-17)21-19(20)4-2/h15-18H,3-14H2,1-2H3/t15?,16?,17-,18-/m1/s1
InChIKeyXXACCJWVJWXFDT-OPQOLIRYSA-N
MW294.48 g/mol
LogP5.49
Rot. Bonds6

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

[(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] propanoate (PubChem CID 70371568) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is [(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] propanoate.

Molecular Properties

Compound Name[(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] propanoate
PubChem CID70371568
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name[(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] propanoate
SMILESCCCCC1CCC([C@@H]2CCC[C@@H](OC(=O)CC)C2)CC1
InChIInChI=1S/C19H34O2/c1-3-5-7-15-10-12-16(13-11-15)17-8-6-9-18(14-17)21-19(20)4-2/h15-18H,3-14H2,1-2H3/t15?,16?,17-,18-/m1/s1
InChIKeyXXACCJWVJWXFDT-OPQOLIRYSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.49
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] acetate
CID 18640217
[3-(4-pentylcyclohexyl)cyclohexyl] acetate
CID 23040988
[3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] butanoate
CID 23041525
cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane
CID 18640233
trans-(1R,3R)-1-butyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640232
(2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 95479599
cis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane
CID 18640338
1-pentyl-4-[(1R,3R)-3-propoxycyclohexyl]cyclohexane
CID 18640354
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640305
[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl] acetate
CID 70424694

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] propanoate?
The IUPAC name of [(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] propanoate (CID 70371568) is [(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] propanoate.
What is the SMILES notation for [(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] propanoate?
The canonical SMILES for [(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] propanoate is CCCCC1CCC([C@@H]2CCC[C@@H](OC(=O)CC)C2)CC1.
What is the InChIKey of [(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] propanoate?
The InChIKey is XXACCJWVJWXFDT-OPQOLIRYSA-N. The full InChI is InChI=1S/C19H34O2/c1-3-5-7-15-10-12-16(13-11-15)17-8-6-9-18(14-17)21-19(20)4-2/h15-18H,3-14H2,1-2H3/t15?,16?,17-,18-/m1/s1.
What are the key properties of [(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] propanoate?
[(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] propanoate has a molecular weight of 294.48 g/mol, XLogP of 5.49, 6 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] propanoate is sourced from PubChem (CID 70371568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).