[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

C44H62O6 — CID 134245651

IUPAC[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
SMILESC=C(CO)C(=O)OCC(COC(=O)C(=C)CO)C1CCC(C2CCC(c3ccc(CCc4ccc(CCCCC)c(CC)c4)cc3)CC2)CC1
InChIInChI=1S/C44H62O6/c1-5-7-8-9-36-17-14-34(26-35(36)6-2)11-10-33-12-15-37(16-13-33)38-18-20-39(21-19-38)40-22-24-41(25-23-40)42(29-49-43(47)31(3)27-45)30-50-44(48)32(4)28-46/h12-17,26,38-42,45-46H,3-11,18-25,27-30H2,1-2H3
InChIKeyHIEJNOLUJKGOTR-UHFFFAOYSA-N
MW686.97 g/mol
LogP8.65
Rot. Bonds19

About [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

[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 (PubChem CID 134245651) has the molecular formula C44H62O6 and a molecular weight of 686.97 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID134245651
Molecular FormulaC44H62O6
Molecular Weight686.97 g/mol
Exact Mass686.45
IUPAC Name[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
SMILESC=C(CO)C(=O)OCC(COC(=O)C(=C)CO)C1CCC(C2CCC(c3ccc(CCc4ccc(CCCCC)c(CC)c4)cc3)CC2)CC1
InChIInChI=1S/C44H62O6/c1-5-7-8-9-36-17-14-34(26-35(36)6-2)11-10-33-12-15-37(16-13-33)38-18-20-39(21-19-38)40-22-24-41(25-23-40)42(29-49-43(47)31(3)27-45)30-50-44(48)32(4)28-46/h12-17,26,38-42,45-46H,3-11,18-25,27-30H2,1-2H3
InChIKeyHIEJNOLUJKGOTR-UHFFFAOYSA-N
XLogP8.65
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.97
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529431
[4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate
CID 134244694
[2-[4-[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529404
[2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate
CID 153304258
[2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411566
[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-(3-fluoropropyl)phenyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246327
[3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]-2-[4-[4-[3-methyl-4-(3-methyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 166645906
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245641
[4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate
CID 134246376
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 155029900
[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711628

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(CO)C(=O)OCC(COC(=O)C(=C)CO)C1CCC(C2CCC(c3ccc(CCc4ccc(CCCCC)c(CC)c4)cc3)CC2)CC1.
What is the InChIKey of [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?
The InChIKey is HIEJNOLUJKGOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62O6/c1-5-7-8-9-36-17-14-34(26-35(36)6-2)11-10-33-12-15-37(16-13-33)38-18-20-39(21-19-38)40-22-24-41(25-23-40)42(29-49-43(47)31(3)27-45)30-50-44(48)32(4)28-46/h12-17,26,38-42,45-46H,3-11,18-25,27-30H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 686.97 g/mol, XLogP of 8.65, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 134245651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).