2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]phenyl]propyl] 2-methylprop-2-enoate

C31H42O7 — CID 145411822

IUPAC2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]phenyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC)c1ccc(OCCOc2ccc(CCCCC)cc2)cc1.C=C(C=O)CO
InChIInChI=1S/C27H36O5.C4H6O2/c1-5-6-7-8-22-9-13-25(14-10-22)30-17-18-31-26-15-11-23(12-16-26)24(19-29-4)20-32-27(28)21(2)3;1-4(2-5)3-6/h9-16,24H,2,5-8,17-20H2,1,3-4H3;2,6H,1,3H2
InChIKeyKJLJGIINFBLHBW-UHFFFAOYSA-N
MW526.67 g/mol
LogP5.46
Rot. Bonds17

About 2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]phenyl]propyl] 2-methylprop-2-enoate

2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]phenyl]propyl] 2-methylprop-2-enoate (PubChem CID 145411822) has the molecular formula C31H42O7 and a molecular weight of 526.67 g/mol. Its IUPAC name is 2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]phenyl]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]phenyl]propyl] 2-methylprop-2-enoate
PubChem CID145411822
Molecular FormulaC31H42O7
Molecular Weight526.67 g/mol
Exact Mass526.29
IUPAC Name2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]phenyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC)c1ccc(OCCOc2ccc(CCCCC)cc2)cc1.C=C(C=O)CO
InChIInChI=1S/C27H36O5.C4H6O2/c1-5-6-7-8-22-9-13-25(14-10-22)30-17-18-31-26-15-11-23(12-16-26)24(19-29-4)20-32-27(28)21(2)3;1-4(2-5)3-6/h9-16,24H,2,5-8,17-20H2,1,3-4H3;2,6H,1,3H2
InChIKeyKJLJGIINFBLHBW-UHFFFAOYSA-N
XLogP5.46
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.67
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)oxyethoxy]phenyl]propyl] 2-methylprop-2-enoate
CID 138529617
[3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate
CID 138529389
2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 100958381
2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]propoxy]-2-methylidenebut-3-en-1-ol
CID 145411775
[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139601199
[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 142281764
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylphenyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138710884
2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-(4-methoxyphenyl)propoxy]-2-methylidenebut-3-en-1-ol;propane
CID 145411671
[2-[3-methyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245227
4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 102431259
2-[2-[4-[2-ethyl-5-(methoxymethyl)-7-methyloct-7-enyl]phenyl]ethyl]-6-pentylnaphthalene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol
CID 142282602
5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 102431261

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]phenyl]propyl] 2-methylprop-2-enoate?
The IUPAC name of 2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]phenyl]propyl] 2-methylprop-2-enoate (CID 145411822) is 2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]phenyl]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for 2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]phenyl]propyl] 2-methylprop-2-enoate?
The canonical SMILES for 2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]phenyl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COC)c1ccc(OCCOc2ccc(CCCCC)cc2)cc1.C=C(C=O)CO.
What is the InChIKey of 2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]phenyl]propyl] 2-methylprop-2-enoate?
The InChIKey is KJLJGIINFBLHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O5.C4H6O2/c1-5-6-7-8-22-9-13-25(14-10-22)30-17-18-31-26-15-11-23(12-16-26)24(19-29-4)20-32-27(28)21(2)3;1-4(2-5)3-6/h9-16,24H,2,5-8,17-20H2,1,3-4H3;2,6H,1,3H2.
What are the key properties of 2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]phenyl]propyl] 2-methylprop-2-enoate?
2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]phenyl]propyl] 2-methylprop-2-enoate has a molecular weight of 526.67 g/mol, XLogP of 5.46, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]phenyl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 145411822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).