[(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-yl] formate

C19H32O4 — CID 89308269

IUPAC[(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-yl] formate
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)C(C)=C1OC=O
InChIInChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-18(22-15-20)16(2)19(21)23-17/h15,17H,3-14H2,1-2H3/t17-/m1/s1
InChIKeyKBHMQMXHLRKRKB-QGZVFWFLSA-N
MW324.46 g/mol
LogP5.06
Rot. Bonds14

About [(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-yl] formate

[(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-yl] formate (PubChem CID 89308269) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is [(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-yl] formate.

Molecular Properties

Compound Name[(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-yl] formate
PubChem CID89308269
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name[(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-yl] formate
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)C(C)=C1OC=O
InChIInChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-18(22-15-20)16(2)19(21)23-17/h15,17H,3-14H2,1-2H3/t17-/m1/s1
InChIKeyKBHMQMXHLRKRKB-QGZVFWFLSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid
CID 26210710
lithium (2S)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylate
CID 53380294
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
(2R)-3,4-difluoro-2-heptyl-2H-furan-5-one
CID 125489263
2-hexyl-4-methyl-3-[(E)-3-oxo-3-phenylprop-1-enyl]-2H-furan-5-one
CID 102522094
3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 134864934
4-methylidene-3-octylisochromen-1-one
CID 10826080
3-butyloxiran-2-one
CID 18762090
4-hexyl-5-methylidene-1,3-dioxolane-2-carbaldehyde
CID 174828507
1-butyl-5-hydroxy-3-oxo-1H-2-benzofuran-4-carbaldehyde
CID 178142993
6-undecyloxane-2,5-dione
CID 70399836
3-(3-pentyloxiran-2-ylidene)propanal
CID 54446169

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-yl] formate?
The IUPAC name of [(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-yl] formate (CID 89308269) is [(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-yl] formate.
What is the SMILES notation for [(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-yl] formate?
The canonical SMILES for [(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-yl] formate is CCCCCCCCCCCCC[C@H]1OC(=O)C(C)=C1OC=O.
What is the InChIKey of [(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-yl] formate?
The InChIKey is KBHMQMXHLRKRKB-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-18(22-15-20)16(2)19(21)23-17/h15,17H,3-14H2,1-2H3/t17-/m1/s1.
What are the key properties of [(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-yl] formate?
[(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-yl] formate has a molecular weight of 324.46 g/mol, XLogP of 5.06, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-yl] formate is sourced from PubChem (CID 89308269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).