[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

C42H60O6 — CID 166645906

IUPAC[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
SMILESC=C(CO)C(=O)OCC(COC(O)C(=C)CO)C1CCC(C2CCC(c3ccc(-c4ccc(CCCCC)c(C)c4)c(C)c3)CC2)CC1
InChIInChI=1S/C42H60O6/c1-6-7-8-9-32-10-19-38(22-28(32)2)40-21-20-37(23-29(40)3)35-15-11-33(12-16-35)34-13-17-36(18-14-34)39(26-47-41(45)30(4)24-43)27-48-42(46)31(5)25-44/h10,19-23,33-36,39,41,43-45H,4-9,11-18,24-27H2,1-3H3
InChIKeyJXQUXBSVIWKVRU-UHFFFAOYSA-N
MW660.94 g/mol
LogP8.37
Rot. Bonds17

About [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

[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 (PubChem CID 166645906) has the molecular formula C42H60O6 and a molecular weight of 660.94 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID166645906
Molecular FormulaC42H60O6
Molecular Weight660.94 g/mol
Exact Mass660.44
IUPAC Name[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
SMILESC=C(CO)C(=O)OCC(COC(O)C(=C)CO)C1CCC(C2CCC(c3ccc(-c4ccc(CCCCC)c(C)c4)c(C)c3)CC2)CC1
InChIInChI=1S/C42H60O6/c1-6-7-8-9-32-10-19-38(22-28(32)2)40-21-20-37(23-29(40)3)35-15-11-33(12-16-35)34-13-17-36(18-14-34)39(26-47-41(45)30(4)24-43)27-48-42(46)31(5)25-44/h10,19-23,33-36,39,41,43-45H,4-9,11-18,24-27H2,1-3H3
InChIKeyJXQUXBSVIWKVRU-UHFFFAOYSA-N
XLogP8.37
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.94
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[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-(3-chloro-4-pentylphenyl)phenyl]-3-ethylphenyl]cyclohexyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 3-hydroxy-2-methylpropanoate
CID 145412076
[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
[3-[4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]-3-methylphenyl]cyclohexyl]-4-formyloxybutyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529283
[2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411566
[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
[2-[4-[4-[4-(3-fluoro-4-pentylcyclohexa-1,5-dien-1-yl)-3-methylphenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411830
[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
[2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate
CID 153304258
[3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]-2-[5-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]oxan-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244593
[3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525437
[4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate
CID 134244694

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(CO)C(=O)OCC(COC(O)C(=C)CO)C1CCC(C2CCC(c3ccc(-c4ccc(CCCCC)c(C)c4)c(C)c3)CC2)CC1.
What is the InChIKey of [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?
The InChIKey is JXQUXBSVIWKVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60O6/c1-6-7-8-9-32-10-19-38(22-28(32)2)40-21-20-37(23-29(40)3)35-15-11-33(12-16-35)34-13-17-36(18-14-34)39(26-47-41(45)30(4)24-43)27-48-42(46)31(5)25-44/h10,19-23,33-36,39,41,43-45H,4-9,11-18,24-27H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 660.94 g/mol, XLogP of 8.37, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 166645906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).