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

C27H44O — CID 57037036

IUPAC1-[3-(2-methylcyclohexyl)propoxy]-4-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2ccc(OCCCC3CCCCC3C)cc2)CC1
InChIInChI=1S/C27H44O/c1-3-4-5-10-23-13-15-25(16-14-23)26-17-19-27(20-18-26)28-21-8-12-24-11-7-6-9-22(24)2/h17-20,22-25H,3-16,21H2,1-2H3
InChIKeyKMNNADUVAHIYOX-UHFFFAOYSA-N
MW384.65 g/mol
LogP8.53
Rot. Bonds10

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

1-[3-(2-methylcyclohexyl)propoxy]-4-(4-pentylcyclohexyl)benzene (PubChem CID 57037036) has the molecular formula C27H44O and a molecular weight of 384.65 g/mol. Its IUPAC name is 1-[3-(2-methylcyclohexyl)propoxy]-4-(4-pentylcyclohexyl)benzene.

Molecular Properties

Compound Name1-[3-(2-methylcyclohexyl)propoxy]-4-(4-pentylcyclohexyl)benzene
PubChem CID57037036
Molecular FormulaC27H44O
Molecular Weight384.65 g/mol
Exact Mass384.34
IUPAC Name1-[3-(2-methylcyclohexyl)propoxy]-4-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2ccc(OCCCC3CCCCC3C)cc2)CC1
InChIInChI=1S/C27H44O/c1-3-4-5-10-23-13-15-25(16-14-23)26-17-19-27(20-18-26)28-21-8-12-24-11-7-6-9-22(24)2/h17-20,22-25H,3-16,21H2,1-2H3
InChIKeyKMNNADUVAHIYOX-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-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-[3-(2-butylcyclohexyl)propoxy]-4-(4-ethylcyclohexyl)benzene
CID 67829684
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 57055997
1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene
CID 54111085
1-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]-4-[6-(4-methylphenoxy)hexoxy]benzene
CID 59265311

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylcyclohexyl)propoxy]-4-(4-pentylcyclohexyl)benzene?
The IUPAC name of 1-[3-(2-methylcyclohexyl)propoxy]-4-(4-pentylcyclohexyl)benzene (CID 57037036) is 1-[3-(2-methylcyclohexyl)propoxy]-4-(4-pentylcyclohexyl)benzene.
What is the SMILES notation for 1-[3-(2-methylcyclohexyl)propoxy]-4-(4-pentylcyclohexyl)benzene?
The canonical SMILES for 1-[3-(2-methylcyclohexyl)propoxy]-4-(4-pentylcyclohexyl)benzene is CCCCCC1CCC(c2ccc(OCCCC3CCCCC3C)cc2)CC1.
What is the InChIKey of 1-[3-(2-methylcyclohexyl)propoxy]-4-(4-pentylcyclohexyl)benzene?
The InChIKey is KMNNADUVAHIYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O/c1-3-4-5-10-23-13-15-25(16-14-23)26-17-19-27(20-18-26)28-21-8-12-24-11-7-6-9-22(24)2/h17-20,22-25H,3-16,21H2,1-2H3.
What are the key properties of 1-[3-(2-methylcyclohexyl)propoxy]-4-(4-pentylcyclohexyl)benzene?
1-[3-(2-methylcyclohexyl)propoxy]-4-(4-pentylcyclohexyl)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-methylcyclohexyl)propoxy]-4-(4-pentylcyclohexyl)benzene is sourced from PubChem (CID 57037036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).