1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene

C31H52O2 — CID 57055997

IUPAC1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene
SMILESCCCCCC1CCC(COc2ccc(OCCCC3CCCCC3CCCC)cc2)CC1
InChIInChI=1S/C31H52O2/c1-3-5-7-11-26-16-18-27(19-17-26)25-33-31-22-20-30(21-23-31)32-24-10-15-29-14-9-8-13-28(29)12-6-4-2/h20-23,26-29H,3-19,24-25H2,1-2H3
InChIKeyFOGVASBQYIGOKL-UHFFFAOYSA-N
MW456.76 g/mol
LogP9.61
Rot. Bonds15

About 1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene

1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene (PubChem CID 57055997) has the molecular formula C31H52O2 and a molecular weight of 456.76 g/mol. Its IUPAC name is 1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene.

Molecular Properties

Compound Name1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene
PubChem CID57055997
Molecular FormulaC31H52O2
Molecular Weight456.76 g/mol
Exact Mass456.40
IUPAC Name1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene
SMILESCCCCCC1CCC(COc2ccc(OCCCC3CCCCC3CCCC)cc2)CC1
InChIInChI=1S/C31H52O2/c1-3-5-7-11-26-16-18-27(19-17-26)25-33-31-22-20-30(21-23-31)32-24-10-15-29-14-9-8-13-28(29)12-6-4-2/h20-23,26-29H,3-19,24-25H2,1-2H3
InChIKeyFOGVASBQYIGOKL-UHFFFAOYSA-N
XLogP9.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene 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

1-[3-(2-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 57242235
1-[3-(4-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 19739250
1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene
CID 19738873
1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene
CID 57258842
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene
CID 56982189
1-(cyclohexylmethoxy)-4-pentoxybenzene
CID 90350366
(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 56987562
(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 57223862
[4-[3-(2-heptylcyclohexyl)propoxy]phenyl] 4-heptylcyclohexane-1-carboxylate
CID 67884469
4-[3-(2-butylcyclohexyl)propoxy]benzonitrile
CID 57286290

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene?
The IUPAC name of 1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene (CID 57055997) is 1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene.
What is the SMILES notation for 1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene?
The canonical SMILES for 1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene is CCCCCC1CCC(COc2ccc(OCCCC3CCCCC3CCCC)cc2)CC1.
What is the InChIKey of 1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene?
The InChIKey is FOGVASBQYIGOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O2/c1-3-5-7-11-26-16-18-27(19-17-26)25-33-31-22-20-30(21-23-31)32-24-10-15-29-14-9-8-13-28(29)12-6-4-2/h20-23,26-29H,3-19,24-25H2,1-2H3.
What are the key properties of 1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene?
1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene has a molecular weight of 456.76 g/mol, XLogP of 9.61, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene is sourced from PubChem (CID 57055997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).