ethyl 4-(2-methylprop-2-enoxy)-3,5-dipropylbenzoate

C19H28O3 — CID 23623292

IUPACethyl 4-(2-methylprop-2-enoxy)-3,5-dipropylbenzoate
SMILESC=C(C)COc1c(CCC)cc(C(=O)OCC)cc1CCC
InChIInChI=1S/C19H28O3/c1-6-9-15-11-17(19(20)21-8-3)12-16(10-7-2)18(15)22-13-14(4)5/h11-12H,4,6-10,13H2,1-3,5H3
InChIKeyBIJUPEKEXAAYTO-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.72
Rot. Bonds9

About ethyl 4-(2-methylprop-2-enoxy)-3,5-dipropylbenzoate

ethyl 4-(2-methylprop-2-enoxy)-3,5-dipropylbenzoate (PubChem CID 23623292) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is ethyl 4-(2-methylprop-2-enoxy)-3,5-dipropylbenzoate.

Molecular Properties

Compound Nameethyl 4-(2-methylprop-2-enoxy)-3,5-dipropylbenzoate
PubChem CID23623292
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Nameethyl 4-(2-methylprop-2-enoxy)-3,5-dipropylbenzoate
SMILESC=C(C)COc1c(CCC)cc(C(=O)OCC)cc1CCC
InChIInChI=1S/C19H28O3/c1-6-9-15-11-17(19(20)21-8-3)12-16(10-7-2)18(15)22-13-14(4)5/h11-12H,4,6-10,13H2,1-3,5H3
InChIKeyBIJUPEKEXAAYTO-UHFFFAOYSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-prop-2-enoxy-3,5-dipropylbenzoyl chloride
CID 125469452
ethyl 3,4-dibutylbenzoate
CID 166060053
ethyl 4-(3-methylbut-3-enyl)benzoate
CID 24721809
ethyl 4-butyl-6-nitronaphthalene-2-carboxylate
CID 12002574
ethyl 3-(3-chloropropyl)-5-sulfanylbenzoate
CID 134645353
ethyl 5-bromo-6-(2-methylprop-2-enoxy)-1H-indole-2-carboxylate
CID 89423079
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 4-ethenyl-3,5-dihydroxybenzoate
CID 102254331
3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91730802
ethyl 3-(chloromethyl)-5-(3-chloropropyl)benzoate
CID 134649125
ethyl 4-[4-(5-bromopentoxy)-3-propylbenzoyl]benzoate
CID 57217303
2-[3,5-dichloro-2-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 60905717

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylprop-2-enoxy)-3,5-dipropylbenzoate?
The IUPAC name of ethyl 4-(2-methylprop-2-enoxy)-3,5-dipropylbenzoate (CID 23623292) is ethyl 4-(2-methylprop-2-enoxy)-3,5-dipropylbenzoate.
What is the SMILES notation for ethyl 4-(2-methylprop-2-enoxy)-3,5-dipropylbenzoate?
The canonical SMILES for ethyl 4-(2-methylprop-2-enoxy)-3,5-dipropylbenzoate is C=C(C)COc1c(CCC)cc(C(=O)OCC)cc1CCC.
What is the InChIKey of ethyl 4-(2-methylprop-2-enoxy)-3,5-dipropylbenzoate?
The InChIKey is BIJUPEKEXAAYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-6-9-15-11-17(19(20)21-8-3)12-16(10-7-2)18(15)22-13-14(4)5/h11-12H,4,6-10,13H2,1-3,5H3.
What are the key properties of ethyl 4-(2-methylprop-2-enoxy)-3,5-dipropylbenzoate?
ethyl 4-(2-methylprop-2-enoxy)-3,5-dipropylbenzoate has a molecular weight of 304.43 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylprop-2-enoxy)-3,5-dipropylbenzoate is sourced from PubChem (CID 23623292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).