(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid

C19H32O4 — CID 21116528

IUPAC(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)C(C)=C1C(=O)O
InChIInChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16H,3-14H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeySLQVVNFTCYVCPB-MRXNPFEDSA-N
MW324.46 g/mol
LogP5.01
Rot. Bonds13

About (2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid

(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid (PubChem CID 21116528) 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-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid
PubChem CID21116528
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid
SMILESCCCCCCCCCCCCC[C@H]1OC(=O)C(C)=C1C(=O)O
InChIInChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16H,3-14H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeySLQVVNFTCYVCPB-MRXNPFEDSA-N
XLogP5.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid?
The IUPAC name of (2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid (CID 21116528) is (2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid.
What is the SMILES notation for (2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid?
The canonical SMILES for (2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid is CCCCCCCCCCCCC[C@H]1OC(=O)C(C)=C1C(=O)O.
What is the InChIKey of (2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid?
The InChIKey is SLQVVNFTCYVCPB-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16H,3-14H2,1-2H3,(H,20,21)/t16-/m1/s1.
What are the key properties of (2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid?
(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid has a molecular weight of 324.46 g/mol, XLogP of 5.01, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid is sourced from PubChem (CID 21116528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).