methyl (2S)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylate

C12H18O4 — CID 10561210

IUPACmethyl (2S)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylate
SMILESCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)OC
InChIInChI=1S/C12H18O4/c1-4-5-6-7-9-10(12(14)15-3)8(2)11(13)16-9/h9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeySATULRKSMGYLJY-VIFPVBQESA-N
MW226.27 g/mol
LogP1.98
Rot. Bonds5

About methyl (2S)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylate

methyl (2S)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylate (PubChem CID 10561210) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl (2S)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylate
PubChem CID10561210
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl (2S)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylate
SMILESCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)OC
InChIInChI=1S/C12H18O4/c1-4-5-6-7-9-10(12(14)15-3)8(2)11(13)16-9/h9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeySATULRKSMGYLJY-VIFPVBQESA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-4-methyl-5-oxo-2-pentyl-2H-furan-3-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

4-Methyl-5-oxo-2-tridecyl-2,5-dihydrofuran-3-carboxylic acid
CID 89841
(R)-2-Tridecyl-2,5-dihydro-4-methyl-5-oxo-3-furoic acid
CID 21116528
4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid
CID 9927283
2-Hexyl-3-methylmaleic anhydride
CID 11127184
Tenuifolide B
CID 44557421
Homoancepsenolide
CID 10318257
Subamolide C
CID 16104908
Dimethyl 7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 304403
Dihydrobovolide, (+-)-
CID 13192443
7-Oxabicyclo(2.2.1)hept-2-ene-2,3-dicarboxylic acid
CID 167844
Ethyl 2-methylcyclopent-1-ene-1-carboxylate
CID 13416667
(2R)-4-methyl-2-nonyl-5-oxo-2H-furan-3-carboxylic acid
CID 118012593

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylate?
The IUPAC name of methyl (2S)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylate (CID 10561210) is methyl (2S)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylate.
What is the SMILES notation for methyl (2S)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylate?
The canonical SMILES for methyl (2S)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylate is CCCCC[C@@H]1OC(=O)C(C)=C1C(=O)OC.
What is the InChIKey of methyl (2S)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylate?
The InChIKey is SATULRKSMGYLJY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18O4/c1-4-5-6-7-9-10(12(14)15-3)8(2)11(13)16-9/h9H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylate?
methyl (2S)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylate is sourced from PubChem (CID 10561210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).