[2-(2,5-dimethylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate

C18H22O4 — CID 67137581

IUPAC[2-(2,5-dimethylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(Cc1cc(C)ccc1C)OC(=O)C(=C)C
InChIInChI=1S/C18H22O4/c1-11(2)17(19)21-16(22-18(20)12(3)4)10-15-9-13(5)7-8-14(15)6/h7-9,16H,1,3,10H2,2,4-6H3
InChIKeyIPFVHZPMEXQSSI-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.41
Rot. Bonds6

About [2-(2,5-dimethylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate

[2-(2,5-dimethylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate (PubChem CID 67137581) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
PubChem CID67137581
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name[2-(2,5-dimethylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(Cc1cc(C)ccc1C)OC(=O)C(=C)C
InChIInChI=1S/C18H22O4/c1-11(2)17(19)21-16(22-18(20)12(3)4)10-15-9-13(5)7-8-14(15)6/h7-9,16H,1,3,10H2,2,4-6H3
InChIKeyIPFVHZPMEXQSSI-UHFFFAOYSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate
CID 94268846
(2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenoxy)propanoic acid
CID 100527186
2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one
CID 62394273
4-[(2,5-dimethylphenyl)methyl]-4-hydroxy-2,6-dimethylhepta-1,6-diene-3,5-dione
CID 66849488
3-(2,5-dimethylphenyl)-2-(4-methylphenyl)propanoic acid
CID 79435899
2-[(2,5-dimethylphenyl)methyl]-4-methylpent-4-en-1-amine
CID 138750181
3-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 82351078
(2R)-1-(2,5-dimethylphenyl)butan-2-ol
CID 94208295
1-(2,5-dimethylphenyl)-3-methoxybutan-2-ol
CID 79616300
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
1-(2,5-dimethylphenyl)-3-hydroxybutan-2-one
CID 103451453
N-[(2,5-dimethylphenyl)methyl]acetamide
CID 759326

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate (CID 67137581) is [2-(2,5-dimethylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(Cc1cc(C)ccc1C)OC(=O)C(=C)C.
What is the InChIKey of [2-(2,5-dimethylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate?
The InChIKey is IPFVHZPMEXQSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-11(2)17(19)21-16(22-18(20)12(3)4)10-15-9-13(5)7-8-14(15)6/h7-9,16H,1,3,10H2,2,4-6H3.
What are the key properties of [2-(2,5-dimethylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate?
[2-(2,5-dimethylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate has a molecular weight of 302.37 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 67137581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).