(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate

C26H32O8 — CID 160914554

IUPAC(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CO)COc1ccccc1.C=C(C)C(=O)OCC(O)COc1ccccc1
InChIInChI=1S/2C13H16O4/c1-10(2)13(15)17-9-11(14)8-16-12-6-4-3-5-7-12;1-10(2)13(15)17-12(8-14)9-16-11-6-4-3-5-7-11/h3-7,11,14H,1,8-9H2,2H3;3-7,12,14H,1,8-9H2,2H3
InChIKeySRFQMQDDMPGTJI-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.09
Rot. Bonds12

About (1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate

(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate (PubChem CID 160914554) has the molecular formula C26H32O8 and a molecular weight of 472.53 g/mol. Its IUPAC name is (1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
PubChem CID160914554
Molecular FormulaC26H32O8
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Name(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CO)COc1ccccc1.C=C(C)C(=O)OCC(O)COc1ccccc1
InChIInChI=1S/2C13H16O4/c1-10(2)13(15)17-9-11(14)8-16-12-6-4-3-5-7-12;1-10(2)13(15)17-12(8-14)9-16-11-6-4-3-5-7-11/h3-7,11,14H,1,8-9H2,2H3;3-7,12,14H,1,8-9H2,2H3
InChIKeySRFQMQDDMPGTJI-UHFFFAOYSA-N
XLogP3.09
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59069632
[3-[4-[2-[4-[2-carboxyoxy-3-(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70177554
[2-hydroxy-3-[[4-[(2-hydroxy-3-phenoxypropoxy)methyl]cyclohexyl]methoxy]propyl] 2-methylprop-2-enoate
CID 67511890
(2-hydroxy-3-phenoxypropyl) 2-methylidenebutanoate
CID 149436973
[3-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropoxy]phenyl]methyl 2-methylprop-2-enoate
CID 118333770
(2-methyl-3-phenoxypropyl) 2-methylprop-2-enoate
CID 59969147
[2-hydroxy-3-[3-(trifluoromethoxy)phenoxy]propyl] 2-methylprop-2-enoate
CID 177277226
[3-[4-(dibromomethyl)phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70468740
4-hydroxybutyl 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) prop-2-enoate
CID 160827387
5-O-[2-(1-hydroxy-2-methylprop-2-enoxy)-3-phenoxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate
CID 155108037
ethane-1,2-diol;[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 22129264
(1-acetyloxy-2-phenoxyethyl) 2-methylprop-2-enoate
CID 21390095

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate?
The IUPAC name of (1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate (CID 160914554) is (1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate?
The canonical SMILES for (1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(CO)COc1ccccc1.C=C(C)C(=O)OCC(O)COc1ccccc1.
What is the InChIKey of (1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate?
The InChIKey is SRFQMQDDMPGTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H16O4/c1-10(2)13(15)17-9-11(14)8-16-12-6-4-3-5-7-12;1-10(2)13(15)17-12(8-14)9-16-11-6-4-3-5-7-11/h3-7,11,14H,1,8-9H2,2H3;3-7,12,14H,1,8-9H2,2H3.
What are the key properties of (1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate?
(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate has a molecular weight of 472.53 g/mol, XLogP of 3.09, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate is sourced from PubChem (CID 160914554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).