methyl 3-(2-ethylbenzene-4-id-1-yl)propanoate;tungsten

C12H15O2W- — CID 59822807

IUPACmethyl 3-(2-ethylbenzene-4-id-1-yl)propanoate;tungsten
SMILESCCc1c[c-]ccc1CCC(=O)OC.[W]
InChIInChI=1S/C12H15O2.W/c1-3-10-6-4-5-7-11(10)8-9-12(13)14-2;/h5-7H,3,8-9H2,1-2H3;/q-1;
InChIKeyFJASSWYPLNGEQE-UHFFFAOYSA-N
MW375.09 g/mol
LogP2.15
Rot. Bonds4

About methyl 3-(2-ethylbenzene-4-id-1-yl)propanoate;tungsten

methyl 3-(2-ethylbenzene-4-id-1-yl)propanoate;tungsten (PubChem CID 59822807) has the molecular formula C12H15O2W- and a molecular weight of 375.09 g/mol. Its IUPAC name is methyl 3-(2-ethylbenzene-4-id-1-yl)propanoate;tungsten.

Molecular Properties

Compound Namemethyl 3-(2-ethylbenzene-4-id-1-yl)propanoate;tungsten
PubChem CID59822807
Molecular FormulaC12H15O2W-
Molecular Weight375.09 g/mol
Exact Mass375.06
IUPAC Namemethyl 3-(2-ethylbenzene-4-id-1-yl)propanoate;tungsten
SMILESCCc1c[c-]ccc1CCC(=O)OC.[W]
InChIInChI=1S/C12H15O2.W/c1-3-10-6-4-5-7-11(10)8-9-12(13)14-2;/h5-7H,3,8-9H2,1-2H3;/q-1;
InChIKeyFJASSWYPLNGEQE-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.09
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-ethyl-4-pyridinyl)propanoate
CID 174235269
methyl 3-(2-ethyl-4-hydroxyphenyl)propanoate
CID 69115976
methyl 3-(2-amino-3-ethylphenyl)propanoate
CID 138486943
ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate
CID 144828792
methyl 3-(4-ethoxy-2-ethylphenyl)propanoate
CID 82552040
methyl 3-[2-(chloromethyl)phenyl]propanoate
CID 70171313
methyl 2,3-dichloro-6-(3-methoxy-3-oxopropyl)benzoate
CID 70566901
4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid
CID 18944108
methyl 3-(2,4-dichloro-3,5-dihydroxyphenyl)propanoate
CID 156581424
methyl 3-(4-chloro-2-fluorophenyl)propanoate
CID 91755213
methyl 3-(4-amino-2-methylphenyl)propanoate
CID 54187007
methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473827

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethylbenzene-4-id-1-yl)propanoate;tungsten?
The IUPAC name of methyl 3-(2-ethylbenzene-4-id-1-yl)propanoate;tungsten (CID 59822807) is methyl 3-(2-ethylbenzene-4-id-1-yl)propanoate;tungsten.
What is the SMILES notation for methyl 3-(2-ethylbenzene-4-id-1-yl)propanoate;tungsten?
The canonical SMILES for methyl 3-(2-ethylbenzene-4-id-1-yl)propanoate;tungsten is CCc1c[c-]ccc1CCC(=O)OC.[W].
What is the InChIKey of methyl 3-(2-ethylbenzene-4-id-1-yl)propanoate;tungsten?
The InChIKey is FJASSWYPLNGEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15O2.W/c1-3-10-6-4-5-7-11(10)8-9-12(13)14-2;/h5-7H,3,8-9H2,1-2H3;/q-1;.
What are the key properties of methyl 3-(2-ethylbenzene-4-id-1-yl)propanoate;tungsten?
methyl 3-(2-ethylbenzene-4-id-1-yl)propanoate;tungsten has a molecular weight of 375.09 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethylbenzene-4-id-1-yl)propanoate;tungsten is sourced from PubChem (CID 59822807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).