methyl 2-ethyl-2-(3-prop-2-ynoxyphenyl)butanoate

C16H20O3 — CID 54219950

IUPACmethyl 2-ethyl-2-(3-prop-2-ynoxyphenyl)butanoate
SMILESC#CCOc1cccc(C(CC)(CC)C(=O)OC)c1
InChIInChI=1S/C16H20O3/c1-5-11-19-14-10-8-9-13(12-14)16(6-2,7-3)15(17)18-4/h1,8-10,12H,6-7,11H2,2-4H3
InChIKeyQBWHBBXJTZLNSS-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.93
Rot. Bonds6

About methyl 2-ethyl-2-(3-prop-2-ynoxyphenyl)butanoate

methyl 2-ethyl-2-(3-prop-2-ynoxyphenyl)butanoate (PubChem CID 54219950) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl 2-ethyl-2-(3-prop-2-ynoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-2-(3-prop-2-ynoxyphenyl)butanoate
PubChem CID54219950
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namemethyl 2-ethyl-2-(3-prop-2-ynoxyphenyl)butanoate
SMILESC#CCOc1cccc(C(CC)(CC)C(=O)OC)c1
InChIInChI=1S/C16H20O3/c1-5-11-19-14-10-8-9-13(12-14)16(6-2,7-3)15(17)18-4/h1,8-10,12H,6-7,11H2,2-4H3
InChIKeyQBWHBBXJTZLNSS-UHFFFAOYSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylbutan-2-yl)-3-prop-2-ynoxybenzene
CID 89102636
methyl N-(3-prop-2-ynoxyphenyl)carbamate
CID 137320753
2,2,2-trifluoro-N-[1-(3-prop-2-ynoxyphenyl)ethyl]acetamide
CID 144905166
N-butan-2-yl-2-ethyl-2-(3-methoxyphenyl)butanamide
CID 172775703
(3-prop-2-ynoxyphenyl)methanol
CID 10797067
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide
CID 90575804
N-methyl-1-(3-prop-2-ynoxyphenyl)methanamine
CID 60883159
N-(2-hydroxyethyl)-3-prop-2-ynoxybenzamide
CID 154752881
methyl 2-hydroxy-5-prop-2-ynoxybenzoate
CID 10081702
methyl 3,5-bis(prop-2-ynoxy)benzoate
CID 3566176
(2R)-2-(3-ethoxyphenyl)butan-2-ol
CID 97048472
N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine
CID 98128493

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-2-(3-prop-2-ynoxyphenyl)butanoate?
The IUPAC name of methyl 2-ethyl-2-(3-prop-2-ynoxyphenyl)butanoate (CID 54219950) is methyl 2-ethyl-2-(3-prop-2-ynoxyphenyl)butanoate.
What is the SMILES notation for methyl 2-ethyl-2-(3-prop-2-ynoxyphenyl)butanoate?
The canonical SMILES for methyl 2-ethyl-2-(3-prop-2-ynoxyphenyl)butanoate is C#CCOc1cccc(C(CC)(CC)C(=O)OC)c1.
What is the InChIKey of methyl 2-ethyl-2-(3-prop-2-ynoxyphenyl)butanoate?
The InChIKey is QBWHBBXJTZLNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-5-11-19-14-10-8-9-13(12-14)16(6-2,7-3)15(17)18-4/h1,8-10,12H,6-7,11H2,2-4H3.
What are the key properties of methyl 2-ethyl-2-(3-prop-2-ynoxyphenyl)butanoate?
methyl 2-ethyl-2-(3-prop-2-ynoxyphenyl)butanoate has a molecular weight of 260.33 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-2-(3-prop-2-ynoxyphenyl)butanoate is sourced from PubChem (CID 54219950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).