1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene

C26H44O2 — CID 19738947

IUPAC1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
SMILESCCCCCCCC1CCC(CCCOc2ccc(OCCCC)cc2)CC1
InChIInChI=1S/C26H44O2/c1-3-5-7-8-9-11-23-13-15-24(16-14-23)12-10-22-28-26-19-17-25(18-20-26)27-21-6-4-2/h17-20,23-24H,3-16,21-22H2,1-2H3
InChIKeyXLFCPBDHLXGINF-UHFFFAOYSA-N
MW388.64 g/mol
LogP8.19
Rot. Bonds15

About 1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene

1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene (PubChem CID 19738947) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene.

Molecular Properties

Compound Name1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
PubChem CID19738947
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
SMILESCCCCCCCC1CCC(CCCOc2ccc(OCCCC)cc2)CC1
InChIInChI=1S/C26H44O2/c1-3-5-7-8-9-11-23-13-15-24(16-14-23)12-10-22-28-26-19-17-25(18-20-26)27-21-6-4-2/h17-20,23-24H,3-16,21-22H2,1-2H3
InChIKeyXLFCPBDHLXGINF-UHFFFAOYSA-N
XLogP8.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 58.19
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-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
CID 19739002
1-[3-(4-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 19739250
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739084
1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene
CID 19738873
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

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene?
The IUPAC name of 1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene (CID 19738947) is 1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene.
What is the SMILES notation for 1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene?
The canonical SMILES for 1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene is CCCCCCCC1CCC(CCCOc2ccc(OCCCC)cc2)CC1.
What is the InChIKey of 1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene?
The InChIKey is XLFCPBDHLXGINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2/c1-3-5-7-8-9-11-23-13-15-24(16-14-23)12-10-22-28-26-19-17-25(18-20-26)27-21-6-4-2/h17-20,23-24H,3-16,21-22H2,1-2H3.
What are the key properties of 1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene?
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene has a molecular weight of 388.64 g/mol, XLogP of 8.19, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene is sourced from PubChem (CID 19738947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).