bis[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2,3-bis(ethenyl)naphthalene-1,4-dicarboxylate

C30H32O10 — CID 130395132

IUPACbis[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2,3-bis(ethenyl)naphthalene-1,4-dicarboxylate
SMILESC=Cc1c(C=C)c(C(=O)OC(CO)COC(=O)C(=C)C)c2ccccc2c1C(=O)OC(CO)COC(=O)C(=C)C
InChIInChI=1S/C30H32O10/c1-7-21-22(8-2)26(30(36)40-20(14-32)16-38-28(34)18(5)6)24-12-10-9-11-23(24)25(21)29(35)39-19(13-31)15-37-27(33)17(3)4/h7-12,19-20,31-32H,1-3,5,13-16H2,4,6H3
InChIKeyCTPWWSCEZPJISJ-UHFFFAOYSA-N
MW552.58 g/mol
LogP3.40
Rot. Bonds14

About bis[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2,3-bis(ethenyl)naphthalene-1,4-dicarboxylate

bis[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2,3-bis(ethenyl)naphthalene-1,4-dicarboxylate (PubChem CID 130395132) has the molecular formula C30H32O10 and a molecular weight of 552.58 g/mol. Its IUPAC name is bis[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2,3-bis(ethenyl)naphthalene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2,3-bis(ethenyl)naphthalene-1,4-dicarboxylate
PubChem CID130395132
Molecular FormulaC30H32O10
Molecular Weight552.58 g/mol
Exact Mass552.20
IUPAC Namebis[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2,3-bis(ethenyl)naphthalene-1,4-dicarboxylate
SMILESC=Cc1c(C=C)c(C(=O)OC(CO)COC(=O)C(=C)C)c2ccccc2c1C(=O)OC(CO)COC(=O)C(=C)C
InChIInChI=1S/C30H32O10/c1-7-21-22(8-2)26(30(36)40-20(14-32)16-38-28(34)18(5)6)24-12-10-9-11-23(24)25(21)29(35)39-19(13-31)15-37-27(33)17(3)4/h7-12,19-20,31-32H,1-3,5,13-16H2,4,6H3
InChIKeyCTPWWSCEZPJISJ-UHFFFAOYSA-N
XLogP3.40
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

ethane-1,2-diol;[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 22129264
(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
CID 160914554
[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;(3-hydroxy-2-prop-2-enoyloxypropyl) prop-2-enoate
CID 159044729
[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyloxy]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 164782011
(2-hydroxy-4-phenylbut-3-enyl) 2-methylprop-2-enoate
CID 54174138
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
2,3-dihydroxypropyl 2-methylprop-2-enoate;phenylboronic acid
CID 174989633
2-ethenoxybutyl 2-methylprop-2-enoate
CID 87422864
[3-hydroxy-2-(2-methyl-3-phenylprop-2-enoyl)oxypropyl] 5-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 89457385
2-(3-ethenyl-2-methylindol-1-yl)ethyl 2-methylprop-2-enoate
CID 163696593
10-(2-methylprop-2-enoyloxymethyl)anthracene-9-carboxylic acid
CID 129174154
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate;phthalic acid
CID 174553100

Frequently Asked Questions

What is the IUPAC name of bis[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2,3-bis(ethenyl)naphthalene-1,4-dicarboxylate?
The IUPAC name of bis[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2,3-bis(ethenyl)naphthalene-1,4-dicarboxylate (CID 130395132) is bis[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2,3-bis(ethenyl)naphthalene-1,4-dicarboxylate.
What is the SMILES notation for bis[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2,3-bis(ethenyl)naphthalene-1,4-dicarboxylate?
The canonical SMILES for bis[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2,3-bis(ethenyl)naphthalene-1,4-dicarboxylate is C=Cc1c(C=C)c(C(=O)OC(CO)COC(=O)C(=C)C)c2ccccc2c1C(=O)OC(CO)COC(=O)C(=C)C.
What is the InChIKey of bis[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2,3-bis(ethenyl)naphthalene-1,4-dicarboxylate?
The InChIKey is CTPWWSCEZPJISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O10/c1-7-21-22(8-2)26(30(36)40-20(14-32)16-38-28(34)18(5)6)24-12-10-9-11-23(24)25(21)29(35)39-19(13-31)15-37-27(33)17(3)4/h7-12,19-20,31-32H,1-3,5,13-16H2,4,6H3.
What are the key properties of bis[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2,3-bis(ethenyl)naphthalene-1,4-dicarboxylate?
bis[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2,3-bis(ethenyl)naphthalene-1,4-dicarboxylate has a molecular weight of 552.58 g/mol, XLogP of 3.40, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl] 2,3-bis(ethenyl)naphthalene-1,4-dicarboxylate is sourced from PubChem (CID 130395132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).