[2-hydroxy-3-(4-nonan-4-ylphenoxy)propyl] prop-2-enoate

C21H32O4 — CID 89183361

IUPAC[2-hydroxy-3-(4-nonan-4-ylphenoxy)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1ccc(C(CCC)CCCCC)cc1
InChIInChI=1S/C21H32O4/c1-4-7-8-10-17(9-5-2)18-11-13-20(14-12-18)24-15-19(22)16-25-21(23)6-3/h6,11-14,17,19,22H,3-5,7-10,15-16H2,1-2H3
InChIKeyQYZCEWMCCPGTHJ-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.62
Rot. Bonds13

About [2-hydroxy-3-(4-nonan-4-ylphenoxy)propyl] prop-2-enoate

[2-hydroxy-3-(4-nonan-4-ylphenoxy)propyl] prop-2-enoate (PubChem CID 89183361) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is [2-hydroxy-3-(4-nonan-4-ylphenoxy)propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-(4-nonan-4-ylphenoxy)propyl] prop-2-enoate
PubChem CID89183361
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name[2-hydroxy-3-(4-nonan-4-ylphenoxy)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1ccc(C(CCC)CCCCC)cc1
InChIInChI=1S/C21H32O4/c1-4-7-8-10-17(9-5-2)18-11-13-20(14-12-18)24-15-19(22)16-25-21(23)6-3/h6,11-14,17,19,22H,3-5,7-10,15-16H2,1-2H3
InChIKeyQYZCEWMCCPGTHJ-UHFFFAOYSA-N
XLogP4.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.62
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

[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate
CID 23517808
[3-(4-fluorophenoxy)-2-hydroxypropyl] prop-2-enoate
CID 139559416
[3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 166781676
[2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate
CID 118443194
[2-hydroxy-3-[3-(2-hydroxy-3-prop-2-enoyloxypropoxy)-5-[1,2,2-tris[3,5-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-enoate
CID 59476740
[3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 58121998
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate;3-[3-(3-prop-2-enoyloxypropoxy)propoxy]propyl prop-2-enoate
CID 165050415
(2-hydroxy-3-naphthalen-2-yloxypropyl) prop-2-enoate
CID 58021551
[3-(3,4-dibromophenoxy)-2-hydroxypropyl] prop-2-enoate
CID 101144744
(2-hydroxy-3-phenoxypropyl) prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 91047100
2-(1-phenoxyundecan-2-yloxy)ethyl prop-2-enoate
CID 69414913
[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139601199

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(4-nonan-4-ylphenoxy)propyl] prop-2-enoate?
The IUPAC name of [2-hydroxy-3-(4-nonan-4-ylphenoxy)propyl] prop-2-enoate (CID 89183361) is [2-hydroxy-3-(4-nonan-4-ylphenoxy)propyl] prop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-(4-nonan-4-ylphenoxy)propyl] prop-2-enoate?
The canonical SMILES for [2-hydroxy-3-(4-nonan-4-ylphenoxy)propyl] prop-2-enoate is C=CC(=O)OCC(O)COc1ccc(C(CCC)CCCCC)cc1.
What is the InChIKey of [2-hydroxy-3-(4-nonan-4-ylphenoxy)propyl] prop-2-enoate?
The InChIKey is QYZCEWMCCPGTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-4-7-8-10-17(9-5-2)18-11-13-20(14-12-18)24-15-19(22)16-25-21(23)6-3/h6,11-14,17,19,22H,3-5,7-10,15-16H2,1-2H3.
What are the key properties of [2-hydroxy-3-(4-nonan-4-ylphenoxy)propyl] prop-2-enoate?
[2-hydroxy-3-(4-nonan-4-ylphenoxy)propyl] prop-2-enoate has a molecular weight of 348.48 g/mol, XLogP of 4.62, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(4-nonan-4-ylphenoxy)propyl] prop-2-enoate is sourced from PubChem (CID 89183361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).