2-[1-[3-ethyl-4-[4-[4-(2-ethyl-4-pentylphenyl)cyclohexyl]cyclohexyl]phenyl]-4-methoxybutoxy]ethyl acetate

C42H64O4 — CID 138529438

IUPAC2-[1-[3-ethyl-4-[4-[4-(2-ethyl-4-pentylphenyl)cyclohexyl]cyclohexyl]phenyl]-4-methoxybutoxy]ethyl acetate
SMILESCCCCCc1ccc(C2CCC(C3CCC(c4ccc(C(CCCOC)OCCOC(C)=O)cc4CC)CC3)CC2)c(CC)c1
InChIInChI=1S/C42H64O4/c1-6-9-10-12-32-14-24-40(33(7-2)29-32)37-19-15-35(16-20-37)36-17-21-38(22-18-36)41-25-23-39(30-34(41)8-3)42(13-11-26-44-5)46-28-27-45-31(4)43/h14,23-25,29-30,35-38,42H,6-13,15-22,26-28H2,1-5H3
InChIKeyVHJVIPPRBJRCDO-UHFFFAOYSA-N
MW632.97 g/mol
LogP10.84
Rot. Bonds18

About 2-[1-[3-ethyl-4-[4-[4-(2-ethyl-4-pentylphenyl)cyclohexyl]cyclohexyl]phenyl]-4-methoxybutoxy]ethyl acetate

2-[1-[3-ethyl-4-[4-[4-(2-ethyl-4-pentylphenyl)cyclohexyl]cyclohexyl]phenyl]-4-methoxybutoxy]ethyl acetate (PubChem CID 138529438) has the molecular formula C42H64O4 and a molecular weight of 632.97 g/mol. Its IUPAC name is 2-[1-[3-ethyl-4-[4-[4-(2-ethyl-4-pentylphenyl)cyclohexyl]cyclohexyl]phenyl]-4-methoxybutoxy]ethyl acetate.

Molecular Properties

Compound Name2-[1-[3-ethyl-4-[4-[4-(2-ethyl-4-pentylphenyl)cyclohexyl]cyclohexyl]phenyl]-4-methoxybutoxy]ethyl acetate
PubChem CID138529438
Molecular FormulaC42H64O4
Molecular Weight632.97 g/mol
Exact Mass632.48
IUPAC Name2-[1-[3-ethyl-4-[4-[4-(2-ethyl-4-pentylphenyl)cyclohexyl]cyclohexyl]phenyl]-4-methoxybutoxy]ethyl acetate
SMILESCCCCCc1ccc(C2CCC(C3CCC(c4ccc(C(CCCOC)OCCOC(C)=O)cc4CC)CC3)CC2)c(CC)c1
InChIInChI=1S/C42H64O4/c1-6-9-10-12-32-14-24-40(33(7-2)29-32)37-19-15-35(16-20-37)36-17-21-38(22-18-36)41-25-23-39(30-34(41)8-3)42(13-11-26-44-5)46-28-27-45-31(4)43/h14,23-25,29-30,35-38,42H,6-13,15-22,26-28H2,1-5H3
InChIKeyVHJVIPPRBJRCDO-UHFFFAOYSA-N
XLogP10.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.97
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-[3-ethyl-4-[4-[4-(2-ethyl-4-pentylphenyl)cyclohexyl]cyclohexyl]phenyl]-4-methoxybutoxy]ethyl acetate with MolForge

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Related Compounds

4-(1,7-dimethoxyheptan-4-yl)-2-fluoro-1-[4-[4-(3-fluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]benzene
CID 145411451
2-fluoro-4-(1-methoxy-8-methylnon-8-en-4-yl)-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 142282099
[4-[4-[2-ethyl-4-[4-(2-ethyl-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-7-(2-methylprop-2-enoyloxy)heptyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246102
CID 145411450
CID 145411450
[2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411566
4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal
CID 142281998
[4-(3-ethyl-4-pentylphenyl)-7-(2-hydroxyprop-2-enoyloxy)heptyl] 2-hydroxyprop-2-enoate
CID 139525199
[3-(3-methoxypropyl)-4-(4-methylcyclohexyl)phenyl]methanol;2-methylprop-2-enal
CID 145121920
1-(2-methoxyethoxy)pentylbenzene
CID 10977044
[3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate
CID 138529389
2-(4-butylphenyl)ethyl acetate
CID 91655434
[4-[3-heptyl-4-[4-[4-(methoxymethoxy)cyclohexyl]cyclohexyl]phenyl]cyclohexyl]oxymethyl 2-hydroxyprop-2-enoate
CID 135247652

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-ethyl-4-[4-[4-(2-ethyl-4-pentylphenyl)cyclohexyl]cyclohexyl]phenyl]-4-methoxybutoxy]ethyl acetate?
The IUPAC name of 2-[1-[3-ethyl-4-[4-[4-(2-ethyl-4-pentylphenyl)cyclohexyl]cyclohexyl]phenyl]-4-methoxybutoxy]ethyl acetate (CID 138529438) is 2-[1-[3-ethyl-4-[4-[4-(2-ethyl-4-pentylphenyl)cyclohexyl]cyclohexyl]phenyl]-4-methoxybutoxy]ethyl acetate.
What is the SMILES notation for 2-[1-[3-ethyl-4-[4-[4-(2-ethyl-4-pentylphenyl)cyclohexyl]cyclohexyl]phenyl]-4-methoxybutoxy]ethyl acetate?
The canonical SMILES for 2-[1-[3-ethyl-4-[4-[4-(2-ethyl-4-pentylphenyl)cyclohexyl]cyclohexyl]phenyl]-4-methoxybutoxy]ethyl acetate is CCCCCc1ccc(C2CCC(C3CCC(c4ccc(C(CCCOC)OCCOC(C)=O)cc4CC)CC3)CC2)c(CC)c1.
What is the InChIKey of 2-[1-[3-ethyl-4-[4-[4-(2-ethyl-4-pentylphenyl)cyclohexyl]cyclohexyl]phenyl]-4-methoxybutoxy]ethyl acetate?
The InChIKey is VHJVIPPRBJRCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64O4/c1-6-9-10-12-32-14-24-40(33(7-2)29-32)37-19-15-35(16-20-37)36-17-21-38(22-18-36)41-25-23-39(30-34(41)8-3)42(13-11-26-44-5)46-28-27-45-31(4)43/h14,23-25,29-30,35-38,42H,6-13,15-22,26-28H2,1-5H3.
What are the key properties of 2-[1-[3-ethyl-4-[4-[4-(2-ethyl-4-pentylphenyl)cyclohexyl]cyclohexyl]phenyl]-4-methoxybutoxy]ethyl acetate?
2-[1-[3-ethyl-4-[4-[4-(2-ethyl-4-pentylphenyl)cyclohexyl]cyclohexyl]phenyl]-4-methoxybutoxy]ethyl acetate has a molecular weight of 632.97 g/mol, XLogP of 10.84, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-ethyl-4-[4-[4-(2-ethyl-4-pentylphenyl)cyclohexyl]cyclohexyl]phenyl]-4-methoxybutoxy]ethyl acetate is sourced from PubChem (CID 138529438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).