[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

C35H54O7 — CID 134244593

IUPAC[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
SMILESC=C(CO)C(=O)OCC(COC(O)C(=C)CO)C1CCC(CCC2CCC(c3ccc(CCCCC)cc3)CC2)CO1
InChIInChI=1S/C35H54O7/c1-4-5-6-7-27-10-15-30(16-11-27)31-17-12-28(13-18-31)8-9-29-14-19-33(40-22-29)32(23-41-34(38)25(2)20-36)24-42-35(39)26(3)21-37/h10-11,15-16,28-29,31-34,36-38H,2-9,12-14,17-24H2,1H3
InChIKeyZXACISIPHDBUHF-UHFFFAOYSA-N
MW586.81 g/mol
LogP5.86
Rot. Bonds18

About [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

[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 (PubChem CID 134244593) has the molecular formula C35H54O7 and a molecular weight of 586.81 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID134244593
Molecular FormulaC35H54O7
Molecular Weight586.81 g/mol
Exact Mass586.39
IUPAC Name[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
SMILESC=C(CO)C(=O)OCC(COC(O)C(=C)CO)C1CCC(CCC2CCC(c3ccc(CCCCC)cc3)CC2)CO1
InChIInChI=1S/C35H54O7/c1-4-5-6-7-27-10-15-30(16-11-27)31-17-12-28(13-18-31)8-9-29-14-19-33(40-22-29)32(23-41-34(38)25(2)20-36)24-42-35(39)26(3)21-37/h10-11,15-16,28-29,31-34,36-38H,2-9,12-14,17-24H2,1H3
InChIKeyZXACISIPHDBUHF-UHFFFAOYSA-N
XLogP5.86
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.81
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze [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 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
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[5-[4-(6-pentylnaphthalen-2-yl)phenyl]oxan-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244453
[3-[1-hydroxy-2-(oxan-2-yloxymethyl)prop-2-enoxy]-2-[4-(4-pentylphenyl)cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134244376
[2-[[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]methyl]-6-[6-[2-(6-pentylnaphthalen-2-yl)ethyl]oxan-3-yl]hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 166645885
[2-[[2-[(dimethylamino)methyl]-1-hydroxyprop-2-enoxy]methyl]-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] 2-methylprop-2-enoate
CID 142282403
2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411779
[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate
CID 134246454
[4-hydroxy-3-[5-[2-(4-pentylphenyl)ethyl]oxan-2-yl]butyl] 2-methylprop-2-enoate
CID 134244657
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529515
[2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411726
[2-[4-[4-(3-fluoropropyl)phenyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246327
[2-[4-(4-heptylcyclohexyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529321

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(CO)C(=O)OCC(COC(O)C(=C)CO)C1CCC(CCC2CCC(c3ccc(CCCCC)cc3)CC2)CO1.
What is the InChIKey of [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?
The InChIKey is ZXACISIPHDBUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54O7/c1-4-5-6-7-27-10-15-30(16-11-27)31-17-12-28(13-18-31)8-9-29-14-19-33(40-22-29)32(23-41-34(38)25(2)20-36)24-42-35(39)26(3)21-37/h10-11,15-16,28-29,31-34,36-38H,2-9,12-14,17-24H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 586.81 g/mol, XLogP of 5.86, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 134244593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).