1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene

C23H38O2 — CID 57258842

IUPAC1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene
SMILESCCCCCC1CCCCC1CCCOc1ccc(OCCC)cc1
InChIInChI=1S/C23H38O2/c1-3-5-6-10-20-11-7-8-12-21(20)13-9-19-25-23-16-14-22(15-17-23)24-18-4-2/h14-17,20-21H,3-13,18-19H2,1-2H3
InChIKeyKCTZTTPKHHQITJ-UHFFFAOYSA-N
MW346.56 g/mol
LogP7.02
Rot. Bonds12

About 1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene

1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene (PubChem CID 57258842) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene.

Molecular Properties

Compound Name1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene
PubChem CID57258842
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene
SMILESCCCCCC1CCCCC1CCCOc1ccc(OCCC)cc1
InChIInChI=1S/C23H38O2/c1-3-5-6-10-20-11-7-8-12-21(20)13-9-19-25-23-16-14-22(15-17-23)24-18-4-2/h14-17,20-21H,3-13,18-19H2,1-2H3
InChIKeyKCTZTTPKHHQITJ-UHFFFAOYSA-N
XLogP7.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-[3-(2-pentylcyclohexyl)propoxy]benzene
CID 56982189
1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene
CID 57204959
1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 57055997
1-ethoxy-4-[3-(2-propylcyclohexyl)propoxy]benzene
CID 57301084
1-[3-(2-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 57242235
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 67884591
4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzonitrile
CID 57074582
5-ethyl-2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-1,3-dioxane
CID 57164942
4-[3-(2-butylcyclohexyl)propoxy]benzonitrile
CID 57286290
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate
CID 67884838
1-[3-(2-pentylcyclohexyl)propoxy]-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene
CID 57027738
5-ethyl-2-[4-[4-[3-(2-pentylcyclohexyl)propoxy]phenyl]phenyl]pyrimidine
CID 57109759

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene?
The IUPAC name of 1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene (CID 57258842) is 1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene.
What is the SMILES notation for 1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene?
The canonical SMILES for 1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene is CCCCCC1CCCCC1CCCOc1ccc(OCCC)cc1.
What is the InChIKey of 1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene?
The InChIKey is KCTZTTPKHHQITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-3-5-6-10-20-11-7-8-12-21(20)13-9-19-25-23-16-14-22(15-17-23)24-18-4-2/h14-17,20-21H,3-13,18-19H2,1-2H3.
What are the key properties of 1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene?
1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene has a molecular weight of 346.56 g/mol, XLogP of 7.02, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene is sourced from PubChem (CID 57258842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).