prop-2-ynyl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate

C14H20O4 — CID 5235396

IUPACprop-2-ynyl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate
SMILESC#CCOC(=O)C1OC(=O)C(CCCCC)C1C
InChIInChI=1S/C14H20O4/c1-4-6-7-8-11-10(3)12(18-13(11)15)14(16)17-9-5-2/h2,10-12H,4,6-9H2,1,3H3
InChIKeyXEZYHXQIKRHOBL-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.92
Rot. Bonds6

About prop-2-ynyl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate

prop-2-ynyl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate (PubChem CID 5235396) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is prop-2-ynyl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate
PubChem CID5235396
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameprop-2-ynyl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate
SMILESC#CCOC(=O)C1OC(=O)C(CCCCC)C1C
InChIInChI=1S/C14H20O4/c1-4-6-7-8-11-10(3)12(18-13(11)15)14(16)17-9-5-2/h2,10-12H,4,6-9H2,1,3H3
InChIKeyXEZYHXQIKRHOBL-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze prop-2-ynyl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(prop-2-ynyl) 2-oxo-1,3-dioxolane-4,5-dicarboxylate
CID 122636053
(3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one
CID 10752571
(3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one
CID 11077856
prop-2-ynyl 5-methyl-2,2-dioxo-1,3,2-dioxathiolane-4-carboxylate
CID 134599794
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
(3S,4S)-3-pentyl-4-propyloxetan-2-one
CID 86576801
prop-2-ynyl 5-ethenyl-2-oxo-1,3-dioxolane-4-carboxylate
CID 122643653
(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
CID 158289159
2-O-ethyl 4-O-methyl (2R,3S,4R)-3-methyl-5-oxooxolane-2,4-dicarboxylate
CID 139247556
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
hexyl prop-2-ynyl carbonate
CID 22074798
prop-2-ynyl 5,5-diethyl-2-oxo-1,3-dioxolane-4-carboxylate
CID 134599694

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate?
The IUPAC name of prop-2-ynyl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate (CID 5235396) is prop-2-ynyl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate.
What is the SMILES notation for prop-2-ynyl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate?
The canonical SMILES for prop-2-ynyl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate is C#CCOC(=O)C1OC(=O)C(CCCCC)C1C.
What is the InChIKey of prop-2-ynyl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate?
The InChIKey is XEZYHXQIKRHOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-6-7-8-11-10(3)12(18-13(11)15)14(16)17-9-5-2/h2,10-12H,4,6-9H2,1,3H3.
What are the key properties of prop-2-ynyl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate?
prop-2-ynyl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate is sourced from PubChem (CID 5235396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).