1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene

C48H78O2 — CID 19738837

IUPAC1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
SMILESCCCCCCCCCC1CCC(CCCOc2ccc(-c3ccc(OCCCC4CCC(CCCCCCCCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C48H78O2/c1-3-5-7-9-11-13-15-19-41-23-27-43(28-24-41)21-17-39-49-47-35-31-45(32-36-47)46-33-37-48(38-34-46)50-40-18-22-44-29-25-42(26-30-44)20-16-14-12-10-8-6-4-2/h31-38,41-44H,3-30,39-40H2,1-2H3
InChIKeyWOSWERQNXVVIFL-UHFFFAOYSA-N
MW687.15 g/mol
LogP15.57
Rot. Bonds27

About 1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene

1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene (PubChem CID 19738837) has the molecular formula C48H78O2 and a molecular weight of 687.15 g/mol. Its IUPAC name is 1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene.

Molecular Properties

Compound Name1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
PubChem CID19738837
Molecular FormulaC48H78O2
Molecular Weight687.15 g/mol
Exact Mass686.60
IUPAC Name1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
SMILESCCCCCCCCCC1CCC(CCCOc2ccc(-c3ccc(OCCCC4CCC(CCCCCCCCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C48H78O2/c1-3-5-7-9-11-13-15-19-41-23-27-43(28-24-41)21-17-39-49-47-35-31-45(32-36-47)46-33-37-48(38-34-46)50-40-18-22-44-29-25-42(26-30-44)20-16-14-12-10-8-6-4-2/h31-38,41-44H,3-30,39-40H2,1-2H3
InChIKeyWOSWERQNXVVIFL-UHFFFAOYSA-N
XLogP15.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.15
LogP ≤ 515.57
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-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-[3-(4-methylcyclohexyl)propoxy]-4-[4-[3-(4-methylcyclohexyl)propoxy]phenyl]benzene
CID 19738810
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene?
The IUPAC name of 1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene (CID 19738837) is 1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene.
What is the SMILES notation for 1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene?
The canonical SMILES for 1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene is CCCCCCCCCC1CCC(CCCOc2ccc(-c3ccc(OCCCC4CCC(CCCCCCCCC)CC4)cc3)cc2)CC1.
What is the InChIKey of 1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene?
The InChIKey is WOSWERQNXVVIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H78O2/c1-3-5-7-9-11-13-15-19-41-23-27-43(28-24-41)21-17-39-49-47-35-31-45(32-36-47)46-33-37-48(38-34-46)50-40-18-22-44-29-25-42(26-30-44)20-16-14-12-10-8-6-4-2/h31-38,41-44H,3-30,39-40H2,1-2H3.
What are the key properties of 1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene?
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene has a molecular weight of 687.15 g/mol, XLogP of 15.57, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene is sourced from PubChem (CID 19738837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).