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

C59H82O12 — CID 158831729

IUPAC2-[(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
SMILESCCC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccc(C)c(C)c1.CCC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccc(C)cc1C.CCC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccc(CC(C)C)cc1
InChIInChI=1S/C21H30O4.2C19H26O4/c1-6-21(4,5)20(23)25-14-13-24-19(22)12-11-17-7-9-18(10-8-17)15-16(2)3;1-6-19(4,5)18(21)23-12-11-22-17(20)10-9-16-8-7-14(2)15(3)13-16;1-6-19(4,5)18(21)23-12-11-22-17(20)10-9-16-8-7-14(2)13-15(16)3/h7-12,16H,6,13-15H2,1-5H3;2*7-10,13H,6,11-12H2,1-5H3/b12-11+;2*10-9+
InChIKeyIXCXORAGHJRPGC-HSMNUSTISA-N
MW983.29 g/mol
LogP12.10
Rot. Bonds23

About 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

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 (PubChem CID 158831729) has the molecular formula C59H82O12 and a molecular weight of 983.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID158831729
Molecular FormulaC59H82O12
Molecular Weight983.29 g/mol
Exact Mass982.58
IUPAC Name2-[(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
SMILESCCC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccc(C)c(C)c1.CCC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccc(C)cc1C.CCC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccc(CC(C)C)cc1
InChIInChI=1S/C21H30O4.2C19H26O4/c1-6-21(4,5)20(23)25-14-13-24-19(22)12-11-17-7-9-18(10-8-17)15-16(2)3;1-6-19(4,5)18(21)23-12-11-22-17(20)10-9-16-8-7-14(2)15(3)13-16;1-6-19(4,5)18(21)23-12-11-22-17(20)10-9-16-8-7-14(2)13-15(16)3/h7-12,16H,6,13-15H2,1-5H3;2*7-10,13H,6,11-12H2,1-5H3/b12-11+;2*10-9+
InChIKeyIXCXORAGHJRPGC-HSMNUSTISA-N
XLogP12.10
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.29
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 153307223
2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 153307195
2-[(E)-3-(4-heptylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 155639547
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate
CID 139892632
ethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate
CID 20644926
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate
CID 90337436
2-[2-[(E)-3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 155639527
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate
CID 153307234
2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 153307221
2-methylpropyl (E)-3-[3-amino-4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 135207774

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccc(C)c(C)c1.CCC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccc(C)cc1C.CCC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccc(CC(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is IXCXORAGHJRPGC-HSMNUSTISA-N. The full InChI is InChI=1S/C21H30O4.2C19H26O4/c1-6-21(4,5)20(23)25-14-13-24-19(22)12-11-17-7-9-18(10-8-17)15-16(2)3;1-6-19(4,5)18(21)23-12-11-22-17(20)10-9-16-8-7-14(2)15(3)13-16;1-6-19(4,5)18(21)23-12-11-22-17(20)10-9-16-8-7-14(2)13-15(16)3/h7-12,16H,6,13-15H2,1-5H3;2*7-10,13H,6,11-12H2,1-5H3/b12-11+;2*10-9+.
What are the key properties of 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?
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 has a molecular weight of 983.29 g/mol, XLogP of 12.10, 23 rotatable bonds, 0 hydrogen bond donors, and 12 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;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 is sourced from PubChem (CID 158831729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).