cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane

C26H48 — CID 18640233

IUPACcis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane
SMILESCCCCC1CCC(C2CCC([C@@H]3CCC[C@H](CCCC)C3)CC2)CC1
InChIInChI=1S/C26H48/c1-3-5-8-21-12-14-23(15-13-21)24-16-18-25(19-17-24)26-11-7-10-22(20-26)9-6-4-2/h21-26H,3-20H2,1-2H3/t21?,22-,23?,24?,25?,26+/m0/s1
InChIKeyHFSRWGAXFRLEEU-LELLVYQQSA-N
MW360.67 g/mol
LogP8.79
Rot. Bonds8

About cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane

cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane (PubChem CID 18640233) has the molecular formula C26H48 and a molecular weight of 360.67 g/mol. Its IUPAC name is cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Namecis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane
PubChem CID18640233
Molecular FormulaC26H48
Molecular Weight360.67 g/mol
Exact Mass360.38
IUPAC Namecis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane
SMILESCCCCC1CCC(C2CCC([C@@H]3CCC[C@H](CCCC)C3)CC2)CC1
InChIInChI=1S/C26H48/c1-3-5-8-21-12-14-23(15-13-21)24-16-18-25(19-17-24)26-11-7-10-22(20-26)9-6-4-2/h21-26H,3-20H2,1-2H3/t21?,22-,23?,24?,25?,26+/m0/s1
InChIKeyHFSRWGAXFRLEEU-LELLVYQQSA-N
XLogP8.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.67
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

trans-(1R,3R)-1-butyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640232
1-butyl-3-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexane
CID 23041228
(2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 95479599
trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640305
1-butyl-4-(4-cyclopentylcyclohexyl)cyclohexane
CID 146793992
1-butyl-5-(3-ethylcyclohexyl)cyclopentadecane
CID 58552665
1-butyl-5-cyclohexylcyclopentadecane
CID 58552501
(6R,8aR)-2-butyl-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54310090
(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54489022
(2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 54101502
1-chloro-3-(4-heptylcyclohexyl)cyclohexane
CID 57089080
3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane
CID 58552594

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane?
The IUPAC name of cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane (CID 18640233) is cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane.
What is the SMILES notation for cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane?
The canonical SMILES for cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane is CCCCC1CCC(C2CCC([C@@H]3CCC[C@H](CCCC)C3)CC2)CC1.
What is the InChIKey of cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane?
The InChIKey is HFSRWGAXFRLEEU-LELLVYQQSA-N. The full InChI is InChI=1S/C26H48/c1-3-5-8-21-12-14-23(15-13-21)24-16-18-25(19-17-24)26-11-7-10-22(20-26)9-6-4-2/h21-26H,3-20H2,1-2H3/t21?,22-,23?,24?,25?,26+/m0/s1.
What are the key properties of cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane?
cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane has a molecular weight of 360.67 g/mol, XLogP of 8.79, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 18640233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).