[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-methylcyclohexa-2,4-diene-1-carboxylate

C15H20O5 — CID 123341980

IUPAC[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-methylcyclohexa-2,4-diene-1-carboxylate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C1C=C(C)C=CC1
InChIInChI=1S/C15H20O5/c1-10(2)14(17)19-8-13(16)9-20-15(18)12-6-4-5-11(3)7-12/h4-5,7,12-13,16H,1,6,8-9H2,2-3H3
InChIKeyGLTKPDJOLVFXHK-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.53
Rot. Bonds6

About [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-methylcyclohexa-2,4-diene-1-carboxylate

[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 123341980) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID123341980
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-methylcyclohexa-2,4-diene-1-carboxylate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C1C=C(C)C=CC1
InChIInChI=1S/C15H20O5/c1-10(2)14(17)19-8-13(16)9-20-15(18)12-6-4-5-11(3)7-12/h4-5,7,12-13,16H,1,6,8-9H2,2-3H3
InChIKeyGLTKPDJOLVFXHK-UHFFFAOYSA-N
XLogP1.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
[2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate
CID 139694304
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate
CID 59248463
[3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59609188
[2-hydroxy-3-[[4-[(2-hydroxy-3-phenoxypropoxy)methyl]cyclohexyl]methoxy]propyl] 2-methylprop-2-enoate
CID 67511890
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]ethoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 12800792
diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride
CID 19800674
4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 89001607
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate
CID 134575101

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-methylcyclohexa-2,4-diene-1-carboxylate (CID 123341980) is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-methylcyclohexa-2,4-diene-1-carboxylate is C=C(C)C(=O)OCC(O)COC(=O)C1C=C(C)C=CC1.
What is the InChIKey of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is GLTKPDJOLVFXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-10(2)14(17)19-8-13(16)9-20-15(18)12-6-4-5-11(3)7-12/h4-5,7,12-13,16H,1,6,8-9H2,2-3H3.
What are the key properties of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-methylcyclohexa-2,4-diene-1-carboxylate?
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 123341980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).