[3-[1-hydroxy-2-(oxan-2-yloxymethyl)prop-2-enoxy]-2-[4-(4-pentylphenyl)cyclohexyl]propyl] 2-methylprop-2-enoate

C33H50O6 — CID 134244376

IUPAC[3-[1-hydroxy-2-(oxan-2-yloxymethyl)prop-2-enoxy]-2-[4-(4-pentylphenyl)cyclohexyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(O)C(=C)COC1CCCCO1)C1CCC(c2ccc(CCCCC)cc2)CC1
InChIInChI=1S/C33H50O6/c1-5-6-7-10-26-12-14-27(15-13-26)28-16-18-29(19-17-28)30(22-38-32(34)24(2)3)23-39-33(35)25(4)21-37-31-11-8-9-20-36-31/h12-15,28-31,33,35H,2,4-11,16-23H2,1,3H3
InChIKeyRPJJJZUAQSBGAO-UHFFFAOYSA-N
MW542.76 g/mol
LogP6.86
Rot. Bonds16

About [3-[1-hydroxy-2-(oxan-2-yloxymethyl)prop-2-enoxy]-2-[4-(4-pentylphenyl)cyclohexyl]propyl] 2-methylprop-2-enoate

[3-[1-hydroxy-2-(oxan-2-yloxymethyl)prop-2-enoxy]-2-[4-(4-pentylphenyl)cyclohexyl]propyl] 2-methylprop-2-enoate (PubChem CID 134244376) has the molecular formula C33H50O6 and a molecular weight of 542.76 g/mol. Its IUPAC name is [3-[1-hydroxy-2-(oxan-2-yloxymethyl)prop-2-enoxy]-2-[4-(4-pentylphenyl)cyclohexyl]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[1-hydroxy-2-(oxan-2-yloxymethyl)prop-2-enoxy]-2-[4-(4-pentylphenyl)cyclohexyl]propyl] 2-methylprop-2-enoate
PubChem CID134244376
Molecular FormulaC33H50O6
Molecular Weight542.76 g/mol
Exact Mass542.36
IUPAC Name[3-[1-hydroxy-2-(oxan-2-yloxymethyl)prop-2-enoxy]-2-[4-(4-pentylphenyl)cyclohexyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(O)C(=C)COC1CCCCO1)C1CCC(c2ccc(CCCCC)cc2)CC1
InChIInChI=1S/C33H50O6/c1-5-6-7-10-26-12-14-27(15-13-26)28-16-18-29(19-17-28)30(22-38-32(34)24(2)3)23-39-33(35)25(4)21-37-31-11-8-9-20-36-31/h12-15,28-31,33,35H,2,4-11,16-23H2,1,3H3
InChIKeyRPJJJZUAQSBGAO-UHFFFAOYSA-N
XLogP6.86
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 56.86
H-Bond Donors ≤ 51
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

[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
[2-[[2-[(dimethylamino)methyl]-1-hydroxyprop-2-enoxy]methyl]-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] 2-methylprop-2-enoate
CID 142282403
[3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529431
[2-[4-[4-(3-fluoropropyl)phenyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246327
[4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate
CID 134246376
[2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate
CID 153304258
[4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate
CID 134244694
[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-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 142281764
[2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate
CID 134246772
[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate
CID 145412006
[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

Frequently Asked Questions

What is the IUPAC name of [3-[1-hydroxy-2-(oxan-2-yloxymethyl)prop-2-enoxy]-2-[4-(4-pentylphenyl)cyclohexyl]propyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[1-hydroxy-2-(oxan-2-yloxymethyl)prop-2-enoxy]-2-[4-(4-pentylphenyl)cyclohexyl]propyl] 2-methylprop-2-enoate (CID 134244376) is [3-[1-hydroxy-2-(oxan-2-yloxymethyl)prop-2-enoxy]-2-[4-(4-pentylphenyl)cyclohexyl]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[1-hydroxy-2-(oxan-2-yloxymethyl)prop-2-enoxy]-2-[4-(4-pentylphenyl)cyclohexyl]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[1-hydroxy-2-(oxan-2-yloxymethyl)prop-2-enoxy]-2-[4-(4-pentylphenyl)cyclohexyl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COC(O)C(=C)COC1CCCCO1)C1CCC(c2ccc(CCCCC)cc2)CC1.
What is the InChIKey of [3-[1-hydroxy-2-(oxan-2-yloxymethyl)prop-2-enoxy]-2-[4-(4-pentylphenyl)cyclohexyl]propyl] 2-methylprop-2-enoate?
The InChIKey is RPJJJZUAQSBGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O6/c1-5-6-7-10-26-12-14-27(15-13-26)28-16-18-29(19-17-28)30(22-38-32(34)24(2)3)23-39-33(35)25(4)21-37-31-11-8-9-20-36-31/h12-15,28-31,33,35H,2,4-11,16-23H2,1,3H3.
What are the key properties of [3-[1-hydroxy-2-(oxan-2-yloxymethyl)prop-2-enoxy]-2-[4-(4-pentylphenyl)cyclohexyl]propyl] 2-methylprop-2-enoate?
[3-[1-hydroxy-2-(oxan-2-yloxymethyl)prop-2-enoxy]-2-[4-(4-pentylphenyl)cyclohexyl]propyl] 2-methylprop-2-enoate has a molecular weight of 542.76 g/mol, XLogP of 6.86, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-hydroxy-2-(oxan-2-yloxymethyl)prop-2-enoxy]-2-[4-(4-pentylphenyl)cyclohexyl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134244376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).