methyl 4-prop-2-ynoxybutanoate

C8H12O3 — CID 43378199

IUPACmethyl 4-prop-2-ynoxybutanoate
SMILESC#CCOCCCC(=O)OC
InChIInChI=1S/C8H12O3/c1-3-6-11-7-4-5-8(9)10-2/h1H,4-7H2,2H3
InChIKeyWSUJAPKEBJLWID-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.59
Rot. Bonds5

About methyl 4-prop-2-ynoxybutanoate

methyl 4-prop-2-ynoxybutanoate (PubChem CID 43378199) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl 4-prop-2-ynoxybutanoate.

Molecular Properties

Compound Namemethyl 4-prop-2-ynoxybutanoate
PubChem CID43378199
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl 4-prop-2-ynoxybutanoate
SMILESC#CCOCCCC(=O)OC
InChIInChI=1S/C8H12O3/c1-3-6-11-7-4-5-8(9)10-2/h1H,4-7H2,2H3
InChIKeyWSUJAPKEBJLWID-UHFFFAOYSA-N
XLogP0.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate
CID 162063355
methyl 3-[(3-methoxy-3-oxopropyl)-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]amino]propanoate
CID 153484901
tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate
CID 177270276
dimethyl hexanedioate;stannane
CID 173290076
methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]butanoate
CID 10586756
methyl 4-methoxybutanoate
CID 542317
methyl 5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoate
CID 139430572
methyl 4-heptoxybutanoate
CID 43378175
methyl 4-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470261
methyl 4-[2-(methylamino)ethoxy]butanoate
CID 82353174
7-prop-2-ynoxyheptanamide
CID 91308975
bis(3-prop-2-ynoxypropyl) (5Z,9Z)-tetradeca-5,9-dienedioate
CID 169409684

Frequently Asked Questions

What is the IUPAC name of methyl 4-prop-2-ynoxybutanoate?
The IUPAC name of methyl 4-prop-2-ynoxybutanoate (CID 43378199) is methyl 4-prop-2-ynoxybutanoate.
What is the SMILES notation for methyl 4-prop-2-ynoxybutanoate?
The canonical SMILES for methyl 4-prop-2-ynoxybutanoate is C#CCOCCCC(=O)OC.
What is the InChIKey of methyl 4-prop-2-ynoxybutanoate?
The InChIKey is WSUJAPKEBJLWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-6-11-7-4-5-8(9)10-2/h1H,4-7H2,2H3.
What are the key properties of methyl 4-prop-2-ynoxybutanoate?
methyl 4-prop-2-ynoxybutanoate has a molecular weight of 156.18 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-prop-2-ynoxybutanoate is sourced from PubChem (CID 43378199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).