2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate

C19H26O4 — CID 153307223

IUPAC2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccc(C)cc1C
InChIInChI=1S/C19H26O4/c1-6-19(4,5)18(21)23-12-11-22-17(20)10-9-16-8-7-14(2)13-15(16)3/h7-10,13H,6,11-12H2,1-5H3/b10-9+
InChIKeyNSQHFSPFHNDHPF-MDZDMXLPSA-N
MW318.41 g/mol
LogP3.84
Rot. Bonds7

About 2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate

2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate (PubChem CID 153307223) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
PubChem CID153307223
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccc(C)cc1C
InChIInChI=1S/C19H26O4/c1-6-19(4,5)18(21)23-12-11-22-17(20)10-9-16-8-7-14(2)13-15(16)3/h7-10,13H,6,11-12H2,1-5H3/b10-9+
InChIKeyNSQHFSPFHNDHPF-MDZDMXLPSA-N
XLogP3.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate;2-[(E)-3-[4-(2-methylpropyl)phenyl]prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 158831729
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 153307195
2-[2-[(E)-3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 155639527
2-[(E)-3-(4-heptylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 155639547
ethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 86730658
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
methyl (E)-3-[2-methyl-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate
CID 143107011
ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337
2-(2,2-dimethylbutanoyloxy)ethyl (2E,4E)-2-cyano-5-[2-(hydroxymethyl)-5-methylphenyl]penta-2,4-dienoate
CID 130305120
2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methylbenzenesulfonic acid
CID 132604891
2-cyanoethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 129252709

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate (CID 153307223) is 2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccc(C)cc1C.
What is the InChIKey of 2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate?
The InChIKey is NSQHFSPFHNDHPF-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H26O4/c1-6-19(4,5)18(21)23-12-11-22-17(20)10-9-16-8-7-14(2)13-15(16)3/h7-10,13H,6,11-12H2,1-5H3/b10-9+.
What are the key properties of 2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate?
2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate has a molecular weight of 318.41 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 153307223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).