2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate

C31H44O3 — CID 134193213

IUPAC2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(CCCCCCCCCC)ccc1-c1ccc(CCCO)cc1
InChIInChI=1S/C31H44O3/c1-4-5-6-7-8-9-10-11-13-27-17-20-30(28-18-15-26(16-19-28)14-12-22-32)29(24-27)21-23-34-31(33)25(2)3/h15-20,24,32H,2,4-14,21-23H2,1,3H3
InChIKeyIIMNEQAGTHJJAJ-UHFFFAOYSA-N
MW464.69 g/mol
LogP7.62
Rot. Bonds17

About 2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate

2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 134193213) has the molecular formula C31H44O3 and a molecular weight of 464.69 g/mol. Its IUPAC name is 2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
PubChem CID134193213
Molecular FormulaC31H44O3
Molecular Weight464.69 g/mol
Exact Mass464.33
IUPAC Name2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(CCCCCCCCCC)ccc1-c1ccc(CCCO)cc1
InChIInChI=1S/C31H44O3/c1-4-5-6-7-8-9-10-11-13-27-17-20-30(28-18-15-26(16-19-28)14-12-22-32)29(24-27)21-23-34-31(33)25(2)3/h15-20,24,32H,2,4-14,21-23H2,1,3H3
InChIKeyIIMNEQAGTHJJAJ-UHFFFAOYSA-N
XLogP7.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193731
2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193926
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
2-[4-ethyl-2-[3-ethyl-4-(4-pentylphenyl)phenyl]-5-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193598
2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193331
3-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]-5-methylphenyl]propyl 2-methylprop-2-enoate
CID 134193727
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193433
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134193399
[2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate
CID 134193728
2-[4-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 118699985
3-[4-[2-[4-[2-ethyl-4-(3-hydroxypropyl)phenyl]-3-fluorophenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate
CID 118699996
2-[2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-nonylphenyl]-5-[2-(oxan-4-ylmethoxy)ethyl]phenyl]ethyl 2-methylprop-2-enoate
CID 139442850

Frequently Asked Questions

What is the IUPAC name of 2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate (CID 134193213) is 2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(CCCCCCCCCC)ccc1-c1ccc(CCCO)cc1.
What is the InChIKey of 2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is IIMNEQAGTHJJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O3/c1-4-5-6-7-8-9-10-11-13-27-17-20-30(28-18-15-26(16-19-28)14-12-22-32)29(24-27)21-23-34-31(33)25(2)3/h15-20,24,32H,2,4-14,21-23H2,1,3H3.
What are the key properties of 2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate?
2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 464.69 g/mol, XLogP of 7.62, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).