methyl 2-oxo-5-propyloxolane-3-carboxylate

C9H14O4 — CID 23093354

IUPACmethyl 2-oxo-5-propyloxolane-3-carboxylate
SMILESCCCC1CC(C(=O)OC)C(=O)O1
InChIInChI=1S/C9H14O4/c1-3-4-6-5-7(8(10)12-2)9(11)13-6/h6-7H,3-5H2,1-2H3
InChIKeyIVIXHJHGRCJOOH-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.89
Rot. Bonds3

About methyl 2-oxo-5-propyloxolane-3-carboxylate

methyl 2-oxo-5-propyloxolane-3-carboxylate (PubChem CID 23093354) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 2-oxo-5-propyloxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-5-propyloxolane-3-carboxylate
PubChem CID23093354
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 2-oxo-5-propyloxolane-3-carboxylate
SMILESCCCC1CC(C(=O)OC)C(=O)O1
InChIInChI=1S/C9H14O4/c1-3-4-6-5-7(8(10)12-2)9(11)13-6/h6-7H,3-5H2,1-2H3
InChIKeyIVIXHJHGRCJOOH-UHFFFAOYSA-N
XLogP0.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl pentylmalonate
CID 80167
2-Methyl-3-(oxolan-2-yl)propanoic acid
CID 10931706
2(3H)-Furanone, 3-acetyl-5-butyldihydro-
CID 3084764
2-Carboxy-4-dodecanolide
CID 85931447
5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid
CID 10375946
5-Butyltetrahydro-2-oxo-3-furancarboxylic acid
CID 131751118
5-Nonyltetrahydro-2-oxo-3-furancarboxylic acid
CID 131751119
5-Heptyltetrahydro-2-oxo-3-furancarboxylic acid
CID 18371062
5-(2-Methylpropyl)tetrahydro-2-oxo-3-furancarboxylic acid
CID 131751114
5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid
CID 131751115
Diethyl tetrahydrofurfurylmalonate
CID 3015896
2(3H)-Furanone, dihydro-5-(2-methylpropyl)-
CID 86732

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-5-propyloxolane-3-carboxylate?
The IUPAC name of methyl 2-oxo-5-propyloxolane-3-carboxylate (CID 23093354) is methyl 2-oxo-5-propyloxolane-3-carboxylate.
What is the SMILES notation for methyl 2-oxo-5-propyloxolane-3-carboxylate?
The canonical SMILES for methyl 2-oxo-5-propyloxolane-3-carboxylate is CCCC1CC(C(=O)OC)C(=O)O1.
What is the InChIKey of methyl 2-oxo-5-propyloxolane-3-carboxylate?
The InChIKey is IVIXHJHGRCJOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-4-6-5-7(8(10)12-2)9(11)13-6/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 2-oxo-5-propyloxolane-3-carboxylate?
methyl 2-oxo-5-propyloxolane-3-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-5-propyloxolane-3-carboxylate is sourced from PubChem (CID 23093354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).