[4-hydroxy-3-[5-[2-(4-pentylphenyl)ethyl]oxan-2-yl]butyl] 2-methylprop-2-enoate

C26H40O4 — CID 134244657

IUPAC[4-hydroxy-3-[5-[2-(4-pentylphenyl)ethyl]oxan-2-yl]butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CO)C1CCC(CCc2ccc(CCCCC)cc2)CO1
InChIInChI=1S/C26H40O4/c1-4-5-6-7-21-8-10-22(11-9-21)12-13-23-14-15-25(30-19-23)24(18-27)16-17-29-26(28)20(2)3/h8-11,23-25,27H,2,4-7,12-19H2,1,3H3
InChIKeyBCBWNEYZLZZYEL-UHFFFAOYSA-N
MW416.60 g/mol
LogP5.26
Rot. Bonds13

About [4-hydroxy-3-[5-[2-(4-pentylphenyl)ethyl]oxan-2-yl]butyl] 2-methylprop-2-enoate

[4-hydroxy-3-[5-[2-(4-pentylphenyl)ethyl]oxan-2-yl]butyl] 2-methylprop-2-enoate (PubChem CID 134244657) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is [4-hydroxy-3-[5-[2-(4-pentylphenyl)ethyl]oxan-2-yl]butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-hydroxy-3-[5-[2-(4-pentylphenyl)ethyl]oxan-2-yl]butyl] 2-methylprop-2-enoate
PubChem CID134244657
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name[4-hydroxy-3-[5-[2-(4-pentylphenyl)ethyl]oxan-2-yl]butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(CO)C1CCC(CCc2ccc(CCCCC)cc2)CO1
InChIInChI=1S/C26H40O4/c1-4-5-6-7-21-8-10-22(11-9-21)12-13-23-14-15-25(30-19-23)24(18-27)16-17-29-26(28)20(2)3/h8-11,23-25,27H,2,4-7,12-19H2,1,3H3
InChIKeyBCBWNEYZLZZYEL-UHFFFAOYSA-N
XLogP5.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(formyloxymethyl)-3-[4-[5-[2-(4-pentylphenyl)ethyl]-1,3-dioxan-2-yl]cyclohexyl]propyl] 2-methylprop-2-enoate;2-methylprop-2-en-1-ol
CID 145412018
[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate
CID 145412006
[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
[5-hydroxy-3-[[4-(4-pentylphenyl)phenyl]methyl]pentyl] 2-methylprop-2-enoate
CID 134244759
[3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate
CID 138529389
[5-(2-methylprop-2-enoyloxy)-3-[4-[4-[2-(6-pentyl-1,2,3,4-tetrahydronaphthalen-2-yl)ethyl]cyclohexyl]cyclohexyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245286
[3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate
CID 134246647
[2-(hydroxymethyl)-3-[5-[4-(4-pentylphenyl)phenyl]oxan-2-yl]propyl] 2-methylprop-2-enoate
CID 134246772
[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
[4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate
CID 134246376
[2-(hydroxymethyl)-3-[4-[2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134244646
[3-(methylamino)-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate
CID 145412014

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-[5-[2-(4-pentylphenyl)ethyl]oxan-2-yl]butyl] 2-methylprop-2-enoate?
The IUPAC name of [4-hydroxy-3-[5-[2-(4-pentylphenyl)ethyl]oxan-2-yl]butyl] 2-methylprop-2-enoate (CID 134244657) is [4-hydroxy-3-[5-[2-(4-pentylphenyl)ethyl]oxan-2-yl]butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-hydroxy-3-[5-[2-(4-pentylphenyl)ethyl]oxan-2-yl]butyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-hydroxy-3-[5-[2-(4-pentylphenyl)ethyl]oxan-2-yl]butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(CO)C1CCC(CCc2ccc(CCCCC)cc2)CO1.
What is the InChIKey of [4-hydroxy-3-[5-[2-(4-pentylphenyl)ethyl]oxan-2-yl]butyl] 2-methylprop-2-enoate?
The InChIKey is BCBWNEYZLZZYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4/c1-4-5-6-7-21-8-10-22(11-9-21)12-13-23-14-15-25(30-19-23)24(18-27)16-17-29-26(28)20(2)3/h8-11,23-25,27H,2,4-7,12-19H2,1,3H3.
What are the key properties of [4-hydroxy-3-[5-[2-(4-pentylphenyl)ethyl]oxan-2-yl]butyl] 2-methylprop-2-enoate?
[4-hydroxy-3-[5-[2-(4-pentylphenyl)ethyl]oxan-2-yl]butyl] 2-methylprop-2-enoate has a molecular weight of 416.60 g/mol, XLogP of 5.26, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-[5-[2-(4-pentylphenyl)ethyl]oxan-2-yl]butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134244657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).