ethane;2-(2-methylprop-2-enoyloxy)ethyl 5-ethyl-2,3-dimethylbenzoate

C21H34O4 — CID 156721369

IUPACethane;2-(2-methylprop-2-enoyloxy)ethyl 5-ethyl-2,3-dimethylbenzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1cc(CC)cc(C)c1C.CC.CC
InChIInChI=1S/C17H22O4.2C2H6/c1-6-14-9-12(4)13(5)15(10-14)17(19)21-8-7-20-16(18)11(2)3;2*1-2/h9-10H,2,6-8H2,1,3-5H3;2*1-2H3
InChIKeyYYRIIEONVPNPSP-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.19
Rot. Bonds6

About ethane;2-(2-methylprop-2-enoyloxy)ethyl 5-ethyl-2,3-dimethylbenzoate

ethane;2-(2-methylprop-2-enoyloxy)ethyl 5-ethyl-2,3-dimethylbenzoate (PubChem CID 156721369) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is ethane;2-(2-methylprop-2-enoyloxy)ethyl 5-ethyl-2,3-dimethylbenzoate.

Molecular Properties

Compound Nameethane;2-(2-methylprop-2-enoyloxy)ethyl 5-ethyl-2,3-dimethylbenzoate
PubChem CID156721369
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Nameethane;2-(2-methylprop-2-enoyloxy)ethyl 5-ethyl-2,3-dimethylbenzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1cc(CC)cc(C)c1C.CC.CC
InChIInChI=1S/C17H22O4.2C2H6/c1-6-14-9-12(4)13(5)15(10-14)17(19)21-8-7-20-16(18)11(2)3;2*1-2/h9-10H,2,6-8H2,1,3-5H3;2*1-2H3
InChIKeyYYRIIEONVPNPSP-UHFFFAOYSA-N
XLogP5.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.19
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

bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate
CID 3023460
2-(4-hydroxy-3,5-dimethylphenyl)ethyl 2-methylprop-2-enoate
CID 67989846
4,6-bis[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzene-1,3-dicarboxylic acid;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-[2-(3-oxobut-1-en-2-yloxy)ethoxycarbonyl]terephthalic acid
CID 154824815
ethane;2-(2-methylprop-2-enoyloxy)ethyl 3,5-diacetamido-2,4,6-trimethylbenzoate
CID 144954433
2-(5-ethyl-2,3-dimethylphenyl)-2-oxoacetic acid
CID 117294721
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate
CID 2306460
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-(2-methylprop-2-enoyloxy)ethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]benzoate
CID 132577709
1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
CID 151164300
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 2-methylprop-2-enoate
CID 58535870
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-methylprop-2-enoyloxy)ethyl 5-ethyl-2,3-dimethylbenzoate?
The IUPAC name of ethane;2-(2-methylprop-2-enoyloxy)ethyl 5-ethyl-2,3-dimethylbenzoate (CID 156721369) is ethane;2-(2-methylprop-2-enoyloxy)ethyl 5-ethyl-2,3-dimethylbenzoate.
What is the SMILES notation for ethane;2-(2-methylprop-2-enoyloxy)ethyl 5-ethyl-2,3-dimethylbenzoate?
The canonical SMILES for ethane;2-(2-methylprop-2-enoyloxy)ethyl 5-ethyl-2,3-dimethylbenzoate is C=C(C)C(=O)OCCOC(=O)c1cc(CC)cc(C)c1C.CC.CC.
What is the InChIKey of ethane;2-(2-methylprop-2-enoyloxy)ethyl 5-ethyl-2,3-dimethylbenzoate?
The InChIKey is YYRIIEONVPNPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4.2C2H6/c1-6-14-9-12(4)13(5)15(10-14)17(19)21-8-7-20-16(18)11(2)3;2*1-2/h9-10H,2,6-8H2,1,3-5H3;2*1-2H3.
What are the key properties of ethane;2-(2-methylprop-2-enoyloxy)ethyl 5-ethyl-2,3-dimethylbenzoate?
ethane;2-(2-methylprop-2-enoyloxy)ethyl 5-ethyl-2,3-dimethylbenzoate has a molecular weight of 350.50 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-methylprop-2-enoyloxy)ethyl 5-ethyl-2,3-dimethylbenzoate is sourced from PubChem (CID 156721369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).