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

C27H44O — CID 67829684

IUPAC1-[3-(2-butylcyclohexyl)propoxy]-4-(4-ethylcyclohexyl)benzene
SMILESCCCCC1CCCCC1CCCOc1ccc(C2CCC(CC)CC2)cc1
InChIInChI=1S/C27H44O/c1-3-5-9-23-10-6-7-11-24(23)12-8-21-28-27-19-17-26(18-20-27)25-15-13-22(4-2)14-16-25/h17-20,22-25H,3-16,21H2,1-2H3
InChIKeyMLRVQIBNGORJKQ-UHFFFAOYSA-N
MW384.65 g/mol
LogP8.53
Rot. Bonds10

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

1-[3-(2-butylcyclohexyl)propoxy]-4-(4-ethylcyclohexyl)benzene (PubChem CID 67829684) has the molecular formula C27H44O and a molecular weight of 384.65 g/mol. Its IUPAC name is 1-[3-(2-butylcyclohexyl)propoxy]-4-(4-ethylcyclohexyl)benzene.

Molecular Properties

Compound Name1-[3-(2-butylcyclohexyl)propoxy]-4-(4-ethylcyclohexyl)benzene
PubChem CID67829684
Molecular FormulaC27H44O
Molecular Weight384.65 g/mol
Exact Mass384.34
IUPAC Name1-[3-(2-butylcyclohexyl)propoxy]-4-(4-ethylcyclohexyl)benzene
SMILESCCCCC1CCCCC1CCCOc1ccc(C2CCC(CC)CC2)cc1
InChIInChI=1S/C27H44O/c1-3-5-9-23-10-6-7-11-24(23)12-8-21-28-27-19-17-26(18-20-27)25-15-13-22(4-2)14-16-25/h17-20,22-25H,3-16,21H2,1-2H3
InChIKeyMLRVQIBNGORJKQ-UHFFFAOYSA-N
XLogP8.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-methylcyclohexyl)propoxy]-4-(4-pentylcyclohexyl)benzene
CID 57037036
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
5-ethyl-2-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]-1,3-dioxane
CID 57164942
1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 57055997
1-[3-(2-pentylcyclohexyl)propoxy]-4-propoxybenzene
CID 57258842
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-(4-butylcyclohexyl)-4-ethoxybenzene
CID 3019938
4-[3-(2-butylcyclohexyl)propoxy]benzonitrile
CID 57286290
1-cyclohexyl-4-heptoxybenzene
CID 56628106
1-ethoxy-4-[3-(2-propylcyclohexyl)propoxy]benzene
CID 57301084

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-butylcyclohexyl)propoxy]-4-(4-ethylcyclohexyl)benzene?
The IUPAC name of 1-[3-(2-butylcyclohexyl)propoxy]-4-(4-ethylcyclohexyl)benzene (CID 67829684) is 1-[3-(2-butylcyclohexyl)propoxy]-4-(4-ethylcyclohexyl)benzene.
What is the SMILES notation for 1-[3-(2-butylcyclohexyl)propoxy]-4-(4-ethylcyclohexyl)benzene?
The canonical SMILES for 1-[3-(2-butylcyclohexyl)propoxy]-4-(4-ethylcyclohexyl)benzene is CCCCC1CCCCC1CCCOc1ccc(C2CCC(CC)CC2)cc1.
What is the InChIKey of 1-[3-(2-butylcyclohexyl)propoxy]-4-(4-ethylcyclohexyl)benzene?
The InChIKey is MLRVQIBNGORJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O/c1-3-5-9-23-10-6-7-11-24(23)12-8-21-28-27-19-17-26(18-20-27)25-15-13-22(4-2)14-16-25/h17-20,22-25H,3-16,21H2,1-2H3.
What are the key properties of 1-[3-(2-butylcyclohexyl)propoxy]-4-(4-ethylcyclohexyl)benzene?
1-[3-(2-butylcyclohexyl)propoxy]-4-(4-ethylcyclohexyl)benzene has a molecular weight of 384.65 g/mol, XLogP of 8.53, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-butylcyclohexyl)propoxy]-4-(4-ethylcyclohexyl)benzene is sourced from PubChem (CID 67829684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).