1-pentyl-4-[3-[3-(4-pentylcyclohexyl)-3-(4-propylcyclohexyl)propoxy]-1-(4-propylcyclohexyl)propyl]cyclohexane

C46H86O — CID 67829545

IUPAC1-pentyl-4-[3-[3-(4-pentylcyclohexyl)-3-(4-propylcyclohexyl)propoxy]-1-(4-propylcyclohexyl)propyl]cyclohexane
SMILESCCCCCC1CCC(C(CCOCCC(C2CCC(CCC)CC2)C2CCC(CCCCC)CC2)C2CCC(CCC)CC2)CC1
InChIInChI=1S/C46H86O/c1-5-9-11-15-39-21-29-43(30-22-39)45(41-25-17-37(13-7-3)18-26-41)33-35-47-36-34-46(42-27-19-38(14-8-4)20-28-42)44-31-23-40(24-32-44)16-12-10-6-2/h37-46H,5-36H2,1-4H3
InChIKeyZLYFITCTTWAQFN-UHFFFAOYSA-N
MW655.19 g/mol
LogP15.00
Rot. Bonds22

About 1-pentyl-4-[3-[3-(4-pentylcyclohexyl)-3-(4-propylcyclohexyl)propoxy]-1-(4-propylcyclohexyl)propyl]cyclohexane

1-pentyl-4-[3-[3-(4-pentylcyclohexyl)-3-(4-propylcyclohexyl)propoxy]-1-(4-propylcyclohexyl)propyl]cyclohexane (PubChem CID 67829545) has the molecular formula C46H86O and a molecular weight of 655.19 g/mol. Its IUPAC name is 1-pentyl-4-[3-[3-(4-pentylcyclohexyl)-3-(4-propylcyclohexyl)propoxy]-1-(4-propylcyclohexyl)propyl]cyclohexane.

Molecular Properties

Compound Name1-pentyl-4-[3-[3-(4-pentylcyclohexyl)-3-(4-propylcyclohexyl)propoxy]-1-(4-propylcyclohexyl)propyl]cyclohexane
PubChem CID67829545
Molecular FormulaC46H86O
Molecular Weight655.19 g/mol
Exact Mass654.67
IUPAC Name1-pentyl-4-[3-[3-(4-pentylcyclohexyl)-3-(4-propylcyclohexyl)propoxy]-1-(4-propylcyclohexyl)propyl]cyclohexane
SMILESCCCCCC1CCC(C(CCOCCC(C2CCC(CCC)CC2)C2CCC(CCCCC)CC2)C2CCC(CCC)CC2)CC1
InChIInChI=1S/C46H86O/c1-5-9-11-15-39-21-29-43(30-22-39)45(41-25-17-37(13-7-3)18-26-41)33-35-47-36-34-46(42-27-19-38(14-8-4)20-28-42)44-31-23-40(24-32-44)16-12-10-6-2/h37-46H,5-36H2,1-4H3
InChIKeyZLYFITCTTWAQFN-UHFFFAOYSA-N
XLogP15.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.19
LogP ≤ 515.00
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

4-[1-(4-butylcyclohexyl)-3-[3-(4-butylcyclohexyl)-3-(4-cyanocyclohexyl)propoxy]propyl]cyclohexane-1-carbonitrile
CID 67829616
hexane;pentylcyclopropane
CID 159592467
tetradecane;undecylcyclopropane
CID 173215670
1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
1-cyclopropyloctylcyclopropane
CID 141276542
azane;hexylcyclopropane
CID 135322230
(4-butylcyclohexyl)-cyclopropylmethanamine
CID 104994185
1,4-dipropylcyclohexane;pentane
CID 90867354
cyclopropyl-(4-propylcyclohexyl)methanamine
CID 65424533

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[3-[3-(4-pentylcyclohexyl)-3-(4-propylcyclohexyl)propoxy]-1-(4-propylcyclohexyl)propyl]cyclohexane?
The IUPAC name of 1-pentyl-4-[3-[3-(4-pentylcyclohexyl)-3-(4-propylcyclohexyl)propoxy]-1-(4-propylcyclohexyl)propyl]cyclohexane (CID 67829545) is 1-pentyl-4-[3-[3-(4-pentylcyclohexyl)-3-(4-propylcyclohexyl)propoxy]-1-(4-propylcyclohexyl)propyl]cyclohexane.
What is the SMILES notation for 1-pentyl-4-[3-[3-(4-pentylcyclohexyl)-3-(4-propylcyclohexyl)propoxy]-1-(4-propylcyclohexyl)propyl]cyclohexane?
The canonical SMILES for 1-pentyl-4-[3-[3-(4-pentylcyclohexyl)-3-(4-propylcyclohexyl)propoxy]-1-(4-propylcyclohexyl)propyl]cyclohexane is CCCCCC1CCC(C(CCOCCC(C2CCC(CCC)CC2)C2CCC(CCCCC)CC2)C2CCC(CCC)CC2)CC1.
What is the InChIKey of 1-pentyl-4-[3-[3-(4-pentylcyclohexyl)-3-(4-propylcyclohexyl)propoxy]-1-(4-propylcyclohexyl)propyl]cyclohexane?
The InChIKey is ZLYFITCTTWAQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H86O/c1-5-9-11-15-39-21-29-43(30-22-39)45(41-25-17-37(13-7-3)18-26-41)33-35-47-36-34-46(42-27-19-38(14-8-4)20-28-42)44-31-23-40(24-32-44)16-12-10-6-2/h37-46H,5-36H2,1-4H3.
What are the key properties of 1-pentyl-4-[3-[3-(4-pentylcyclohexyl)-3-(4-propylcyclohexyl)propoxy]-1-(4-propylcyclohexyl)propyl]cyclohexane?
1-pentyl-4-[3-[3-(4-pentylcyclohexyl)-3-(4-propylcyclohexyl)propoxy]-1-(4-propylcyclohexyl)propyl]cyclohexane has a molecular weight of 655.19 g/mol, XLogP of 15.00, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-[3-[3-(4-pentylcyclohexyl)-3-(4-propylcyclohexyl)propoxy]-1-(4-propylcyclohexyl)propyl]cyclohexane is sourced from PubChem (CID 67829545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).