2-[(2,4-dimethylphenyl)methylidene]-5-(2-methylprop-2-enoyloxy)pentanoic acid

C18H22O4 — CID 70287291

IUPAC2-[(2,4-dimethylphenyl)methylidene]-5-(2-methylprop-2-enoyloxy)pentanoic acid
SMILESC=C(C)C(=O)OCCCC(=Cc1ccc(C)cc1C)C(=O)O
InChIInChI=1S/C18H22O4/c1-12(2)18(21)22-9-5-6-16(17(19)20)11-15-8-7-13(3)10-14(15)4/h7-8,10-11H,1,5-6,9H2,2-4H3,(H,19,20)
InChIKeyTYMJYFQEDYRXQW-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.67
Rot. Bonds7

About 2-[(2,4-dimethylphenyl)methylidene]-5-(2-methylprop-2-enoyloxy)pentanoic acid

2-[(2,4-dimethylphenyl)methylidene]-5-(2-methylprop-2-enoyloxy)pentanoic acid (PubChem CID 70287291) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methylidene]-5-(2-methylprop-2-enoyloxy)pentanoic acid.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methylidene]-5-(2-methylprop-2-enoyloxy)pentanoic acid
PubChem CID70287291
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name2-[(2,4-dimethylphenyl)methylidene]-5-(2-methylprop-2-enoyloxy)pentanoic acid
SMILESC=C(C)C(=O)OCCCC(=Cc1ccc(C)cc1C)C(=O)O
InChIInChI=1S/C18H22O4/c1-12(2)18(21)22-9-5-6-16(17(19)20)11-15-8-7-13(3)10-14(15)4/h7-8,10-11H,1,5-6,9H2,2-4H3,(H,19,20)
InChIKeyTYMJYFQEDYRXQW-UHFFFAOYSA-N
XLogP3.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methylprop-2-enoyloxy)-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanoic acid
CID 70290324
2-[(3,4-difluorophenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid
CID 70289547
6-(2,4-dimethylphenyl)hex-5-enyl acetate
CID 72594663
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
4-(3-methylphenyl)butyl 2-methylprop-2-enoate
CID 174548240
8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019571
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 171768375
2-fluoro-1,4-dimethylbenzene;bis(2-phenoxyethyl 2-methylprop-2-enoate)
CID 144896572
4-acetyloxybutyl 2-methylprop-2-enoate
CID 21403527
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methylidene]-5-(2-methylprop-2-enoyloxy)pentanoic acid?
The IUPAC name of 2-[(2,4-dimethylphenyl)methylidene]-5-(2-methylprop-2-enoyloxy)pentanoic acid (CID 70287291) is 2-[(2,4-dimethylphenyl)methylidene]-5-(2-methylprop-2-enoyloxy)pentanoic acid.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methylidene]-5-(2-methylprop-2-enoyloxy)pentanoic acid?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methylidene]-5-(2-methylprop-2-enoyloxy)pentanoic acid is C=C(C)C(=O)OCCCC(=Cc1ccc(C)cc1C)C(=O)O.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methylidene]-5-(2-methylprop-2-enoyloxy)pentanoic acid?
The InChIKey is TYMJYFQEDYRXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-12(2)18(21)22-9-5-6-16(17(19)20)11-15-8-7-13(3)10-14(15)4/h7-8,10-11H,1,5-6,9H2,2-4H3,(H,19,20).
What are the key properties of 2-[(2,4-dimethylphenyl)methylidene]-5-(2-methylprop-2-enoyloxy)pentanoic acid?
2-[(2,4-dimethylphenyl)methylidene]-5-(2-methylprop-2-enoyloxy)pentanoic acid has a molecular weight of 302.37 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methylidene]-5-(2-methylprop-2-enoyloxy)pentanoic acid is sourced from PubChem (CID 70287291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).