1-(4-ethylcyclohexyl)-2-methyl-4-[(4-nonoxycyclohexyl)methoxy]benzene;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;[4-[4-[7-(4-pentoxycyclohexyl)heptyl]phenyl]cyclohexyl] pentanoate

C86H140O5 — CID 90897294

IUPAC1-(4-ethylcyclohexyl)-2-methyl-4-[(4-nonoxycyclohexyl)methoxy]benzene;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;[4-[4-[7-(4-pentoxycyclohexyl)heptyl]phenyl]cyclohexyl] pentanoate
SMILESCCCCCCCCCOC1CCC(COc2ccc(C3CCC(CC)CC3)c(C)c2)CC1.CCCCCOC1CCC(CCCCCCCc2ccc(C3CCC(OC(=O)CCCC)CC3)cc2)CC1.Cc1ccc(C2CCC(C3CCC(C)CC3)CC2)cc1
InChIInChI=1S/C35H58O3.C31H52O2.C20H30/c1-3-5-12-28-37-33-24-18-30(19-25-33)14-11-9-7-8-10-13-29-16-20-31(21-17-29)32-22-26-34(27-23-32)38-35(36)15-6-4-2;1-4-6-7-8-9-10-11-22-32-29-18-14-27(15-19-29)24-33-30-20-21-31(25(3)23-30)28-16-12-26(5-2)13-17-28;1-15-3-7-17(8-4-15)19-11-13-20(14-12-19)18-9-5-16(2)6-10-18/h16-17,20-21,30,32-34H,3-15,18-19,22-28H2,1-2H3;20-21,23,26-29H,4-19,22,24H2,1-3H3;3-4,7-8,16,18-20H,5-6,9-14H2,1-2H3
InChIKeyCSMUNIQEYVITCW-UHFFFAOYSA-N
MW1254.06 g/mol
LogP25.57
Rot. Bonds34

About 1-(4-ethylcyclohexyl)-2-methyl-4-[(4-nonoxycyclohexyl)methoxy]benzene;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;[4-[4-[7-(4-pentoxycyclohexyl)heptyl]phenyl]cyclohexyl] pentanoate

1-(4-ethylcyclohexyl)-2-methyl-4-[(4-nonoxycyclohexyl)methoxy]benzene;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;[4-[4-[7-(4-pentoxycyclohexyl)heptyl]phenyl]cyclohexyl] pentanoate (PubChem CID 90897294) has the molecular formula C86H140O5 and a molecular weight of 1254.06 g/mol. Its IUPAC name is 1-(4-ethylcyclohexyl)-2-methyl-4-[(4-nonoxycyclohexyl)methoxy]benzene;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;[4-[4-[7-(4-pentoxycyclohexyl)heptyl]phenyl]cyclohexyl] pentanoate.

Molecular Properties

Compound Name1-(4-ethylcyclohexyl)-2-methyl-4-[(4-nonoxycyclohexyl)methoxy]benzene;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;[4-[4-[7-(4-pentoxycyclohexyl)heptyl]phenyl]cyclohexyl] pentanoate
PubChem CID90897294
Molecular FormulaC86H140O5
Molecular Weight1254.06 g/mol
Exact Mass1253.07
IUPAC Name1-(4-ethylcyclohexyl)-2-methyl-4-[(4-nonoxycyclohexyl)methoxy]benzene;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;[4-[4-[7-(4-pentoxycyclohexyl)heptyl]phenyl]cyclohexyl] pentanoate
SMILESCCCCCCCCCOC1CCC(COc2ccc(C3CCC(CC)CC3)c(C)c2)CC1.CCCCCOC1CCC(CCCCCCCc2ccc(C3CCC(OC(=O)CCCC)CC3)cc2)CC1.Cc1ccc(C2CCC(C3CCC(C)CC3)CC2)cc1
InChIInChI=1S/C35H58O3.C31H52O2.C20H30/c1-3-5-12-28-37-33-24-18-30(19-25-33)14-11-9-7-8-10-13-29-16-20-31(21-17-29)32-22-26-34(27-23-32)38-35(36)15-6-4-2;1-4-6-7-8-9-10-11-22-32-29-18-14-27(15-19-29)24-33-30-20-21-31(25(3)23-30)28-16-12-26(5-2)13-17-28;1-15-3-7-17(8-4-15)19-11-13-20(14-12-19)18-9-5-16(2)6-10-18/h16-17,20-21,30,32-34H,3-15,18-19,22-28H2,1-2H3;20-21,23,26-29H,4-19,22,24H2,1-3H3;3-4,7-8,16,18-20H,5-6,9-14H2,1-2H3
InChIKeyCSMUNIQEYVITCW-UHFFFAOYSA-N
XLogP25.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001254.06
LogP ≤ 525.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(4-ethylcyclohexyl)-2-methyl-4-[(4-nonoxycyclohexyl)methoxy]benzene;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;[4-[4-[7-(4-pentoxycyclohexyl)heptyl]phenyl]cyclohexyl] pentanoate with MolForge

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Related Compounds

1-[4-[6-(2,4-dimethylphenoxy)hexoxy]butoxy]-4-(4-ethylcyclohexyl)-2-methylbenzene;(4-ethylcyclohexyl) 3-[4-(4-methylphenyl)phenyl]propanoate;1-methyl-4-[[4-[3-(4-methylcyclohexyl)oxypropoxy]phenoxy]methyl]benzene
CID 91279991
1-heptyl-4-[4-[3-(4-nonylcyclohexyl)propoxy]cyclohexyl]benzene
CID 19739262
1-[4-[3-(4-hexylcyclohexyl)propoxy]cyclohexyl]-4-pentylbenzene
CID 19738829
2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene
CID 19008042
5-[4-(6-butoxyhexoxy)cyclohexyl]-2-[4-(4-methylphenyl)phenyl]pyridine;[4-[2-[6-[4-[4-(4-methylphenyl)phenyl]butyl]-3-pyridinyl]ethyl]cyclohexyl] hexanoate
CID 91062685
1-butyl-4-(4-propylcyclohexyl)benzene;1-ethoxy-4-(4-propylcyclohexyl)benzene;1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 159548432
ethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate
CID 138529185
1-pentyl-4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzene
CID 19739235
1-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]-4-[6-(4-methylphenoxy)hexoxy]benzene
CID 59265311
1-[4-[3-(4-octylcyclohexyl)propoxy]cyclohexyl]-4-propylbenzene
CID 19739098
4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid
CID 162775623
1-heptyl-4-(4-methylphenyl)benzene;1-(4-hexylcyclohexyl)-4-methylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene;1-methyl-4-(4-pentylphenyl)benzene;1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 161465847

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylcyclohexyl)-2-methyl-4-[(4-nonoxycyclohexyl)methoxy]benzene;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;[4-[4-[7-(4-pentoxycyclohexyl)heptyl]phenyl]cyclohexyl] pentanoate?
The IUPAC name of 1-(4-ethylcyclohexyl)-2-methyl-4-[(4-nonoxycyclohexyl)methoxy]benzene;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;[4-[4-[7-(4-pentoxycyclohexyl)heptyl]phenyl]cyclohexyl] pentanoate (CID 90897294) is 1-(4-ethylcyclohexyl)-2-methyl-4-[(4-nonoxycyclohexyl)methoxy]benzene;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;[4-[4-[7-(4-pentoxycyclohexyl)heptyl]phenyl]cyclohexyl] pentanoate.
What is the SMILES notation for 1-(4-ethylcyclohexyl)-2-methyl-4-[(4-nonoxycyclohexyl)methoxy]benzene;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;[4-[4-[7-(4-pentoxycyclohexyl)heptyl]phenyl]cyclohexyl] pentanoate?
The canonical SMILES for 1-(4-ethylcyclohexyl)-2-methyl-4-[(4-nonoxycyclohexyl)methoxy]benzene;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;[4-[4-[7-(4-pentoxycyclohexyl)heptyl]phenyl]cyclohexyl] pentanoate is CCCCCCCCCOC1CCC(COc2ccc(C3CCC(CC)CC3)c(C)c2)CC1.CCCCCOC1CCC(CCCCCCCc2ccc(C3CCC(OC(=O)CCCC)CC3)cc2)CC1.Cc1ccc(C2CCC(C3CCC(C)CC3)CC2)cc1.
What is the InChIKey of 1-(4-ethylcyclohexyl)-2-methyl-4-[(4-nonoxycyclohexyl)methoxy]benzene;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;[4-[4-[7-(4-pentoxycyclohexyl)heptyl]phenyl]cyclohexyl] pentanoate?
The InChIKey is CSMUNIQEYVITCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58O3.C31H52O2.C20H30/c1-3-5-12-28-37-33-24-18-30(19-25-33)14-11-9-7-8-10-13-29-16-20-31(21-17-29)32-22-26-34(27-23-32)38-35(36)15-6-4-2;1-4-6-7-8-9-10-11-22-32-29-18-14-27(15-19-29)24-33-30-20-21-31(25(3)23-30)28-16-12-26(5-2)13-17-28;1-15-3-7-17(8-4-15)19-11-13-20(14-12-19)18-9-5-16(2)6-10-18/h16-17,20-21,30,32-34H,3-15,18-19,22-28H2,1-2H3;20-21,23,26-29H,4-19,22,24H2,1-3H3;3-4,7-8,16,18-20H,5-6,9-14H2,1-2H3.
What are the key properties of 1-(4-ethylcyclohexyl)-2-methyl-4-[(4-nonoxycyclohexyl)methoxy]benzene;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;[4-[4-[7-(4-pentoxycyclohexyl)heptyl]phenyl]cyclohexyl] pentanoate?
1-(4-ethylcyclohexyl)-2-methyl-4-[(4-nonoxycyclohexyl)methoxy]benzene;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;[4-[4-[7-(4-pentoxycyclohexyl)heptyl]phenyl]cyclohexyl] pentanoate has a molecular weight of 1254.06 g/mol, XLogP of 25.57, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylcyclohexyl)-2-methyl-4-[(4-nonoxycyclohexyl)methoxy]benzene;1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;[4-[4-[7-(4-pentoxycyclohexyl)heptyl]phenyl]cyclohexyl] pentanoate is sourced from PubChem (CID 90897294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).