[1-hydroxy-2-(2-nonylphenoxy)propan-2-yl] prop-2-enoate

C21H32O4 — CID 175467631

IUPAC[1-hydroxy-2-(2-nonylphenoxy)propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(CO)Oc1ccccc1CCCCCCCCC
InChIInChI=1S/C21H32O4/c1-4-6-7-8-9-10-11-14-18-15-12-13-16-19(18)24-21(3,17-22)25-20(23)5-2/h5,12-13,15-16,22H,2,4,6-11,14,17H2,1,3H3
InChIKeyCBNPJXSJRXLLCI-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.80
Rot. Bonds13

About [1-hydroxy-2-(2-nonylphenoxy)propan-2-yl] prop-2-enoate

[1-hydroxy-2-(2-nonylphenoxy)propan-2-yl] prop-2-enoate (PubChem CID 175467631) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is [1-hydroxy-2-(2-nonylphenoxy)propan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-hydroxy-2-(2-nonylphenoxy)propan-2-yl] prop-2-enoate
PubChem CID175467631
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name[1-hydroxy-2-(2-nonylphenoxy)propan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(CO)Oc1ccccc1CCCCCCCCC
InChIInChI=1S/C21H32O4/c1-4-6-7-8-9-10-11-14-18-15-12-13-16-19(18)24-21(3,17-22)25-20(23)5-2/h5,12-13,15-16,22H,2,4,6-11,14,17H2,1,3H3
InChIKeyCBNPJXSJRXLLCI-UHFFFAOYSA-N
XLogP4.80
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 ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-hexadecylphenyl) prop-2-enoate
CID 141143244
(2-nonylphenyl) prop-2-enoate;oxirane
CID 87854585
2-(2-nonylphenyl)ethyl prop-2-enoate
CID 67822598
1-dodecyl-2-phenylbenzene;methyl prop-2-enoate
CID 174679155
tert-butyl 3-(2-dodecylphenyl)prop-2-enoate
CID 54421954
(2-ethoxy-3-nonylphenyl) prop-2-enoate
CID 18622959
ethane-1,2-diol;ethene;1-octyl-2-(2-octylphenoxy)benzene
CID 67303058
(2-octadecylphenyl) 2-methylprop-2-enoate
CID 141143341
hydroxy-(2-nonylphenoxy)-oxosilane
CID 67915956
(2-hexylphenyl) propanoate
CID 173224312
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
butyl (2-decylphenyl) carbonate
CID 67182932

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-(2-nonylphenoxy)propan-2-yl] prop-2-enoate?
The IUPAC name of [1-hydroxy-2-(2-nonylphenoxy)propan-2-yl] prop-2-enoate (CID 175467631) is [1-hydroxy-2-(2-nonylphenoxy)propan-2-yl] prop-2-enoate.
What is the SMILES notation for [1-hydroxy-2-(2-nonylphenoxy)propan-2-yl] prop-2-enoate?
The canonical SMILES for [1-hydroxy-2-(2-nonylphenoxy)propan-2-yl] prop-2-enoate is C=CC(=O)OC(C)(CO)Oc1ccccc1CCCCCCCCC.
What is the InChIKey of [1-hydroxy-2-(2-nonylphenoxy)propan-2-yl] prop-2-enoate?
The InChIKey is CBNPJXSJRXLLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-4-6-7-8-9-10-11-14-18-15-12-13-16-19(18)24-21(3,17-22)25-20(23)5-2/h5,12-13,15-16,22H,2,4,6-11,14,17H2,1,3H3.
What are the key properties of [1-hydroxy-2-(2-nonylphenoxy)propan-2-yl] prop-2-enoate?
[1-hydroxy-2-(2-nonylphenoxy)propan-2-yl] prop-2-enoate has a molecular weight of 348.48 g/mol, XLogP of 4.80, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-(2-nonylphenoxy)propan-2-yl] prop-2-enoate is sourced from PubChem (CID 175467631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).