[3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate

C33H40O9 — CID 59069632

IUPAC[3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(COC(=O)C(=C)C)OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C33H40O9/c1-21(2)30(35)40-18-26(34)17-38-27-13-9-24(10-14-27)33(7,8)25-11-15-28(16-12-25)39-19-29(42-32(37)23(5)6)20-41-31(36)22(3)4/h9-16,26,29,34H,1,3,5,17-20H2,2,4,6-8H3
InChIKeyQONAMQVPGGEUCA-UHFFFAOYSA-N
MW580.67 g/mol
LogP4.86
Rot. Bonds16

About [3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate

[3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 59069632) has the molecular formula C33H40O9 and a molecular weight of 580.67 g/mol. Its IUPAC name is [3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID59069632
Molecular FormulaC33H40O9
Molecular Weight580.67 g/mol
Exact Mass580.27
IUPAC Name[3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(COC(=O)C(=C)C)OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C33H40O9/c1-21(2)30(35)40-18-26(34)17-38-27-13-9-24(10-14-27)33(7,8)25-11-15-28(16-12-25)39-19-29(42-32(37)23(5)6)20-41-31(36)22(3)4/h9-16,26,29,34H,1,3,5,17-20H2,2,4,6-8H3
InChIKeyQONAMQVPGGEUCA-UHFFFAOYSA-N
XLogP4.86
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.67
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[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
[3-[4-[2-[4-(ethoxymethoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 155318353
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 157088737
(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
CID 160914554
[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate
CID 163962564
[(2S)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate
CID 86293255
[3-[4-(dibromomethyl)phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70468740
[3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 166781676
1,3-bis(4-ethylphenoxy)propan-2-yl 2-methylprop-2-enoate
CID 134322416
[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
4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one
CID 22981470
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

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [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) is [3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(COC(=O)C(=C)C)OC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is QONAMQVPGGEUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O9/c1-21(2)30(35)40-18-26(34)17-38-27-13-9-24(10-14-27)33(7,8)25-11-15-28(16-12-25)39-19-29(42-32(37)23(5)6)20-41-31(36)22(3)4/h9-16,26,29,34H,1,3,5,17-20H2,2,4,6-8H3.
What are the key properties of [3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
[3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 580.67 g/mol, XLogP of 4.86, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59069632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).