1-butyl-3-(3-pentoxycyclohexyl)cyclohexane

C21H40O — CID 70406034

IUPAC1-butyl-3-(3-pentoxycyclohexyl)cyclohexane
SMILESCCCCCOC1CCCC(C2CCCC(CCCC)C2)C1
InChIInChI=1S/C21H40O/c1-3-5-7-15-22-21-14-9-13-20(17-21)19-12-8-11-18(16-19)10-6-4-2/h18-21H,3-17H2,1-2H3
InChIKeyHEEYPMUEHJEUSF-UHFFFAOYSA-N
MW308.55 g/mol
LogP6.75
Rot. Bonds9

About 1-butyl-3-(3-pentoxycyclohexyl)cyclohexane

1-butyl-3-(3-pentoxycyclohexyl)cyclohexane (PubChem CID 70406034) has the molecular formula C21H40O and a molecular weight of 308.55 g/mol. Its IUPAC name is 1-butyl-3-(3-pentoxycyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-butyl-3-(3-pentoxycyclohexyl)cyclohexane
PubChem CID70406034
Molecular FormulaC21H40O
Molecular Weight308.55 g/mol
Exact Mass308.31
IUPAC Name1-butyl-3-(3-pentoxycyclohexyl)cyclohexane
SMILESCCCCCOC1CCCC(C2CCCC(CCCC)C2)C1
InChIInChI=1S/C21H40O/c1-3-5-7-15-22-21-14-9-13-20(17-21)19-12-8-11-18(16-19)10-6-4-2/h18-21H,3-17H2,1-2H3
InChIKeyHEEYPMUEHJEUSF-UHFFFAOYSA-N
XLogP6.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.55
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-butyl-3-(3-pentoxycyclohexyl)cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane
CID 18640338
1-pentoxy-3-(4-propylcyclohexyl)cyclohexane
CID 23040994
(2R,7R)-2-butyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 56998693
1-pentyl-4-[(1R,3R)-3-propoxycyclohexyl]cyclohexane
CID 18640354
(2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 57292233
cis-(1S,3R)-1-ethoxy-3-pentylcyclohexane
CID 101096763
cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane
CID 18640233
trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640305
(6R,8aR)-2-butyl-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54310090
trans-(1R,3R)-1-butyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640232
1-butyl-3-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexane
CID 23041228
3-tetradecoxycyclohexan-1-ol
CID 173215393

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-pentoxycyclohexyl)cyclohexane?
The IUPAC name of 1-butyl-3-(3-pentoxycyclohexyl)cyclohexane (CID 70406034) is 1-butyl-3-(3-pentoxycyclohexyl)cyclohexane.
What is the SMILES notation for 1-butyl-3-(3-pentoxycyclohexyl)cyclohexane?
The canonical SMILES for 1-butyl-3-(3-pentoxycyclohexyl)cyclohexane is CCCCCOC1CCCC(C2CCCC(CCCC)C2)C1.
What is the InChIKey of 1-butyl-3-(3-pentoxycyclohexyl)cyclohexane?
The InChIKey is HEEYPMUEHJEUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O/c1-3-5-7-15-22-21-14-9-13-20(17-21)19-12-8-11-18(16-19)10-6-4-2/h18-21H,3-17H2,1-2H3.
What are the key properties of 1-butyl-3-(3-pentoxycyclohexyl)cyclohexane?
1-butyl-3-(3-pentoxycyclohexyl)cyclohexane has a molecular weight of 308.55 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-pentoxycyclohexyl)cyclohexane is sourced from PubChem (CID 70406034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).