1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene

C46H74O2 — CID 59583298

IUPAC1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
SMILESCCCCCC1CCC(c2ccc(OCCCCCCCCCCCCOc3ccc(C4CCC(CCCCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C46H74O2/c1-3-5-15-19-39-21-25-41(26-22-39)43-29-33-45(34-30-43)47-37-17-13-11-9-7-8-10-12-14-18-38-48-46-35-31-44(32-36-46)42-27-23-40(24-28-42)20-16-6-4-2/h29-36,39-42H,3-28,37-38H2,1-2H3
InChIKeyOJYSBYZSYRVEGE-UHFFFAOYSA-N
MW659.10 g/mol
LogP14.75
Rot. Bonds25

About 1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene

1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene (PubChem CID 59583298) has the molecular formula C46H74O2 and a molecular weight of 659.10 g/mol. Its IUPAC name is 1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene.

Molecular Properties

Compound Name1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
PubChem CID59583298
Molecular FormulaC46H74O2
Molecular Weight659.10 g/mol
Exact Mass658.57
IUPAC Name1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
SMILESCCCCCC1CCC(c2ccc(OCCCCCCCCCCCCOc3ccc(C4CCC(CCCCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C46H74O2/c1-3-5-15-19-39-21-25-41(26-22-39)43-29-33-45(34-30-43)47-37-17-13-11-9-7-8-10-12-14-18-38-48-46-35-31-44(32-36-46)42-27-23-40(24-28-42)20-16-6-4-2/h29-36,39-42H,3-28,37-38H2,1-2H3
InChIKeyOJYSBYZSYRVEGE-UHFFFAOYSA-N
XLogP14.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.10
LogP ≤ 514.75
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

1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
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-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]-4-[6-(4-methylphenoxy)hexoxy]benzene
CID 59265311
9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol
CID 102302760
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene
CID 54111085
3-[4-(4-heptylcyclohexyl)phenoxy]propanal
CID 91098007

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene?
The IUPAC name of 1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene (CID 59583298) is 1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene.
What is the SMILES notation for 1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene?
The canonical SMILES for 1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene is CCCCCC1CCC(c2ccc(OCCCCCCCCCCCCOc3ccc(C4CCC(CCCCC)CC4)cc3)cc2)CC1.
What is the InChIKey of 1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene?
The InChIKey is OJYSBYZSYRVEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H74O2/c1-3-5-15-19-39-21-25-41(26-22-39)43-29-33-45(34-30-43)47-37-17-13-11-9-7-8-10-12-14-18-38-48-46-35-31-44(32-36-46)42-27-23-40(24-28-42)20-16-6-4-2/h29-36,39-42H,3-28,37-38H2,1-2H3.
What are the key properties of 1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene?
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene has a molecular weight of 659.10 g/mol, XLogP of 14.75, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene is sourced from PubChem (CID 59583298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).