butyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate

C10H14O4 — CID 71350083

IUPACbutyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1CC(=O)C=CO1
InChIInChI=1S/C10H14O4/c1-2-3-5-14-10(12)9-7-8(11)4-6-13-9/h4,6,9H,2-3,5,7H2,1H3/t9-/m0/s1
InChIKeyQTTDTNKAFRMTMH-VIFPVBQESA-N
MW198.22 g/mol
LogP1.20
Rot. Bonds4

About butyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate

butyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate (PubChem CID 71350083) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is butyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate
PubChem CID71350083
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namebutyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1CC(=O)C=CO1
InChIInChI=1S/C10H14O4/c1-2-3-5-14-10(12)9-7-8(11)4-6-13-9/h4,6,9H,2-3,5,7H2,1H3/t9-/m0/s1
InChIKeyQTTDTNKAFRMTMH-VIFPVBQESA-N
XLogP1.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl (2S)-4-oxo-2,3-dihydropyran-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

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate?
The IUPAC name of butyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate (CID 71350083) is butyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate.
What is the SMILES notation for butyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate?
The canonical SMILES for butyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate is CCCCOC(=O)[C@@H]1CC(=O)C=CO1.
What is the InChIKey of butyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate?
The InChIKey is QTTDTNKAFRMTMH-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14O4/c1-2-3-5-14-10(12)9-7-8(11)4-6-13-9/h4,6,9H,2-3,5,7H2,1H3/t9-/m0/s1.
What are the key properties of butyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate?
butyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-4-oxo-2,3-dihydropyran-2-carboxylate is sourced from PubChem (CID 71350083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).