[2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate

C18H26O4 — CID 139694304

IUPAC[2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C18H26O4/c1-10(2)18(20)22-9-16(19)8-21-17-14(6)12(4)11(3)13(5)15(17)7/h16,19H,1,8-9H2,2-7H3
InChIKeyTZWKXJIAXALULM-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.09
Rot. Bonds6

About [2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate

[2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate (PubChem CID 139694304) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is [2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate
PubChem CID139694304
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name[2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C18H26O4/c1-10(2)18(20)22-9-16(19)8-21-17-14(6)12(4)11(3)13(5)15(17)7/h16,19H,1,8-9H2,2-7H3
InChIKeyTZWKXJIAXALULM-UHFFFAOYSA-N
XLogP3.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 171726401
[3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59609188
[2-hydroxy-3-[2-[[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]propyl] 2-methylprop-2-enoate
CID 58185814
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
[2-hydroxy-3-(2-iodophenoxy)propyl] 2-methylprop-2-enoate
CID 171726363
(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
[3-(2,3-dibromophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139844486
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 157088737
[3-[4-(dibromomethyl)phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70468740
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate (CID 139694304) is [2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COc1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of [2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate?
The InChIKey is TZWKXJIAXALULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-10(2)18(20)22-9-16(19)8-21-17-14(6)12(4)11(3)13(5)15(17)7/h16,19H,1,8-9H2,2-7H3.
What are the key properties of [2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate?
[2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate has a molecular weight of 306.40 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139694304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).