1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene

C26H44O — CID 18646819

IUPAC1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene
SMILESCCCCCCCCCC1CCC(c2ccc(OCCCC)c(C)c2)CC1
InChIInChI=1S/C26H44O/c1-4-6-8-9-10-11-12-13-23-14-16-24(17-15-23)25-18-19-26(22(3)21-25)27-20-7-5-2/h18-19,21,23-24H,4-17,20H2,1-3H3
InChIKeyQPEXTKNRYCIOIT-UHFFFAOYSA-N
MW372.64 g/mol
LogP8.59
Rot. Bonds13

About 1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene

1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene (PubChem CID 18646819) has the molecular formula C26H44O and a molecular weight of 372.64 g/mol. Its IUPAC name is 1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene.

Molecular Properties

Compound Name1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene
PubChem CID18646819
Molecular FormulaC26H44O
Molecular Weight372.64 g/mol
Exact Mass372.34
IUPAC Name1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene
SMILESCCCCCCCCCC1CCC(c2ccc(OCCCC)c(C)c2)CC1
InChIInChI=1S/C26H44O/c1-4-6-8-9-10-11-12-13-23-14-16-24(17-15-23)25-18-19-26(22(3)21-25)27-20-7-5-2/h18-19,21,23-24H,4-17,20H2,1-3H3
InChIKeyQPEXTKNRYCIOIT-UHFFFAOYSA-N
XLogP8.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.64
LogP ≤ 58.59
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-butoxy-4-(4-butylcyclohexyl)-2-fluorobenzene
CID 57074379
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-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene
CID 57028175
1-[4-[6-(2,4-dimethylphenoxy)hexoxy]butoxy]-4-(4-ethylcyclohexyl)-2-methylbenzene
CID 59265617
2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene
CID 59874121
2-(5-hydroxypentoxy)-5-(4-pentylcyclohexyl)benzaldehyde
CID 169019412
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
2-(4-pentylcyclohexyl)-6-propoxynaphthalene
CID 20500089
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-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene?
The IUPAC name of 1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene (CID 18646819) is 1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene.
What is the SMILES notation for 1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene?
The canonical SMILES for 1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene is CCCCCCCCCC1CCC(c2ccc(OCCCC)c(C)c2)CC1.
What is the InChIKey of 1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene?
The InChIKey is QPEXTKNRYCIOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O/c1-4-6-8-9-10-11-12-13-23-14-16-24(17-15-23)25-18-19-26(22(3)21-25)27-20-7-5-2/h18-19,21,23-24H,4-17,20H2,1-3H3.
What are the key properties of 1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene?
1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene has a molecular weight of 372.64 g/mol, XLogP of 8.59, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene is sourced from PubChem (CID 18646819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).