[2-[[2-ethyl-4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-methoxypropyl] 2-methylprop-2-enoate

C42H62O3 — CID 145411414

IUPAC[2-[[2-ethyl-4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-methoxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC)CC1CCC(C2CCC(c3ccc(-c4ccc(CCCCC)c(CC)c4)cc3)CC2)CC1CC
InChIInChI=1S/C42H62O3/c1-7-10-11-12-34-21-22-40(26-32(34)8-2)37-17-13-35(14-18-37)36-15-19-38(20-16-36)41-24-23-39(33(9-3)27-41)25-31(28-44-6)29-45-42(43)30(4)5/h13-14,17-18,21-22,26,31,33,36,38-39,41H,4,7-12,15-16,19-20,23-25,27-29H2,1-3,5-6H3
InChIKeyBCACSNBCWQXFJM-UHFFFAOYSA-N
MW614.95 g/mol
LogP11.14
Rot. Bonds16

About [2-[[2-ethyl-4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-methoxypropyl] 2-methylprop-2-enoate

[2-[[2-ethyl-4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-methoxypropyl] 2-methylprop-2-enoate (PubChem CID 145411414) has the molecular formula C42H62O3 and a molecular weight of 614.95 g/mol. Its IUPAC name is [2-[[2-ethyl-4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-methoxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[2-ethyl-4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-methoxypropyl] 2-methylprop-2-enoate
PubChem CID145411414
Molecular FormulaC42H62O3
Molecular Weight614.95 g/mol
Exact Mass614.47
IUPAC Name[2-[[2-ethyl-4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-methoxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC)CC1CCC(C2CCC(c3ccc(-c4ccc(CCCCC)c(CC)c4)cc3)CC2)CC1CC
InChIInChI=1S/C42H62O3/c1-7-10-11-12-34-21-22-40(26-32(34)8-2)37-17-13-35(14-18-37)36-15-19-38(20-16-36)41-24-23-39(33(9-3)27-41)25-31(28-44-6)29-45-42(43)30(4)5/h13-14,17-18,21-22,26,31,33,36,38-39,41H,4,7-12,15-16,19-20,23-25,27-29H2,1-3,5-6H3
InChIKeyBCACSNBCWQXFJM-UHFFFAOYSA-N
XLogP11.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.95
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[2-ethyl-4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-methoxypropyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[[2-ethyl-4-[4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-methoxypropan-1-ol;2-methylprop-2-enal
CID 142282835
[3-[4-[2-[4-[4-(3-ethyl-4-hexylphenyl)phenyl]cyclohexyl]ethyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate;[3-[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate;[2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate;[2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate;[4-(2-methylprop-2-enoyloxy)-3-[4-[4-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]cyclohexyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 159916287
[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134244814
[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate
CID 145411758
2-ethyl-4-[4-[4-[4-[3-methoxy-2-(methoxymethyl)propyl]phenyl]phenyl]cyclohexyl]-1-pentylbenzene
CID 142282560
[2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate
CID 134244714
2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193326
[2-[[(3S)-3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 138529255
[2-[[3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246668
[2-[4-[4-[4-[2-(3-ethyl-4-pentylphenyl)ethyl]phenyl]cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245651
2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193485
[2-[[4-[3-ethyl-4-(3-methyl-4-pentylphenyl)phenyl]cyclohexyl]methyl]-4-[3-(hydroxymethyl)buta-1,3-dien-2-yloxy]butyl] 2-methylprop-2-enoate
CID 134245202

Frequently Asked Questions

What is the IUPAC name of [2-[[2-ethyl-4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-methoxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[2-ethyl-4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-methoxypropyl] 2-methylprop-2-enoate (CID 145411414) is [2-[[2-ethyl-4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-methoxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[2-ethyl-4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-methoxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[2-ethyl-4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-methoxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COC)CC1CCC(C2CCC(c3ccc(-c4ccc(CCCCC)c(CC)c4)cc3)CC2)CC1CC.
What is the InChIKey of [2-[[2-ethyl-4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-methoxypropyl] 2-methylprop-2-enoate?
The InChIKey is BCACSNBCWQXFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O3/c1-7-10-11-12-34-21-22-40(26-32(34)8-2)37-17-13-35(14-18-37)36-15-19-38(20-16-36)41-24-23-39(33(9-3)27-41)25-31(28-44-6)29-45-42(43)30(4)5/h13-14,17-18,21-22,26,31,33,36,38-39,41H,4,7-12,15-16,19-20,23-25,27-29H2,1-3,5-6H3.
What are the key properties of [2-[[2-ethyl-4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-methoxypropyl] 2-methylprop-2-enoate?
[2-[[2-ethyl-4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-methoxypropyl] 2-methylprop-2-enoate has a molecular weight of 614.95 g/mol, XLogP of 11.14, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-ethyl-4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-methoxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 145411414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).