[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

C37H54O7 — CID 166645885

IUPAC[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
SMILESC=C(CO)C(=O)OCC(CCCCC1CCC(CCc2ccc3cc(CCCCC)ccc3c2)OC1)COC(O)C(=C)CO
InChIInChI=1S/C37H54O7/c1-4-5-6-9-29-12-16-34-21-30(13-17-33(34)20-29)14-18-35-19-15-31(24-42-35)10-7-8-11-32(25-43-36(40)27(2)22-38)26-44-37(41)28(3)23-39/h12-13,16-17,20-21,31-32,35-36,38-40H,2-11,14-15,18-19,22-26H2,1H3
InChIKeyJUAMGLHZRSEFIB-UHFFFAOYSA-N
MW610.83 g/mol
LogP6.45
Rot. Bonds21

About [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

[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 (PubChem CID 166645885) has the molecular formula C37H54O7 and a molecular weight of 610.83 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID166645885
Molecular FormulaC37H54O7
Molecular Weight610.83 g/mol
Exact Mass610.39
IUPAC Name[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
SMILESC=C(CO)C(=O)OCC(CCCCC1CCC(CCc2ccc3cc(CCCCC)ccc3c2)OC1)COC(O)C(=C)CO
InChIInChI=1S/C37H54O7/c1-4-5-6-9-29-12-16-34-21-30(13-17-33(34)20-29)14-18-35-19-15-31(24-42-35)10-7-8-11-32(25-43-36(40)27(2)22-38)26-44-37(41)28(3)23-39/h12-13,16-17,20-21,31-32,35-36,38-40H,2-11,14-15,18-19,22-26H2,1H3
InChIKeyJUAMGLHZRSEFIB-UHFFFAOYSA-N
XLogP6.45
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.83
LogP ≤ 56.45
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'}

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Related Compounds

[6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245269
[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-(methoxymethyl)-6-[5-[3-[3-[(Z)-3-methylideneoct-1-enyl]phenyl]propyl]oxan-2-yl]hexyl] 2-methylprop-2-enoate
CID 138529157
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245693
[2-(2-methylprop-2-enoyloxymethyl)-6-[4-[2-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)ethyl]phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245268
[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245482
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244596
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentyloxan-3-yl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246571
[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
[2-[[2-[(dimethylamino)methyl]-1-hydroxyprop-2-enoxy]methyl]-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] 2-methylprop-2-enoate
CID 142282403
[2-[3-ethyl-4-(4-pentylphenyl)phenyl]-3-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245815
[6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(hydroxymethyl)hexyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411953

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(CO)C(=O)OCC(CCCCC1CCC(CCc2ccc3cc(CCCCC)ccc3c2)OC1)COC(O)C(=C)CO.
What is the InChIKey of [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?
The InChIKey is JUAMGLHZRSEFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54O7/c1-4-5-6-9-29-12-16-34-21-30(13-17-33(34)20-29)14-18-35-19-15-31(24-42-35)10-7-8-11-32(25-43-36(40)27(2)22-38)26-44-37(41)28(3)23-39/h12-13,16-17,20-21,31-32,35-36,38-40H,2-11,14-15,18-19,22-26H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 610.83 g/mol, XLogP of 6.45, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 166645885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).